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Hydrogen

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Gas phase thermochemistry data

Go To: Top, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Constants of diatomic molecules, Site Links, NIST Free Links, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Quantity Value Units Method Reference Comment
gas,1 bar130.680 ± 0.003J/mol*KReviewCox, Wagman, et al., 1984CODATA Review value
gas,1 bar130.68J/mol*KReviewChase, 1998Data last reviewed in March, 1977

Gas Phase Heat Capacity (Shomate Equation)

Cp° = A + B*t + C*t2 + D*t3 + E/t2
H° − H°298.15= A*t + B*t2/2 + C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 − E/(2*t2) + G
    Cp = heat capacity (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. - 1000.1000. - 2500.2500. - 6000.
A 33.06617818.56308343.413560
B -11.36341712.257357-4.293079
C 11.432816-2.8597861.272428
D -2.7728740.268238-0.096876
E -0.1585581.977990-20.533862
F -9.980797-1.147438-38.515158
G 172.707974156.288133162.081354
H 0.00.00.0
ReferenceChase, 1998Chase, 1998Chase, 1998
Comment Data last reviewed in March, 1977; New parameter fit October 2001 Data last reviewed in March, 1977; New parameter fit October 2001 Data last reviewed in March, 1977; New parameter fit October 2001

Phase change data

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Constants of diatomic molecules, Site Links, NIST Free Links, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director

Quantity Value Units Method Reference Comment
Ttriple0.KN/ARoder, Childs, et al., 1973TRC
Ttriple13.95KN/AClusius and Weigand, 1940Uncertainty assigned by TRC = 0.06 K; see property X for dP/dT for c-l equil.; TRC
Ttriple13.96KN/AHenning and Otto, 1936Uncertainty assigned by TRC = 0.05 K; temperature measured with He gas thermometer; TRC
Quantity Value Units Method Reference Comment
Ptriple0.barN/ARoder, Childs, et al., 1973TRC
Ptriple0.0721barN/AHenning and Otto, 1936Uncertainty assigned by TRC = 0.0004 bar; TRC
Quantity Value Units Method Reference Comment
Tc33.18KN/AOnnes, Crommelin, et al., 1917Uncertainty assigned by TRC = 0.2 K; derived from P-V-T measurements; TRC
Quantity Value Units Method Reference Comment
Pc13.00barN/AOnnes, Crommelin, et al., 1917Uncertainty assigned by TRC = 0.0119 bar; derived from vapor pressure extrapolated to Tc; TRC
Quantity Value Units Method Reference Comment
rhoc15.4mol/lN/AOnnes, Crommelin, et al., 1917Uncertainty assigned by TRC = 2. mol/l; by extrapolation of rectilinear diameter to Tc; TRC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
21.01 - 32.273.5431499.3957.726van Itterbeek, Verbeke, et al., 1964Coefficents calculated by NIST from author's data.

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Constants of diatomic molecules, Site Links, NIST Free Links, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
MS - José A. Martinho Simões
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
B - John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Reactions 1 to 50

Dicobalt octacarbonyl (solution) + Hydrogen (solution) = 2Cobalt, tetracarbonylhydro- (solution)

By formula: C8Co2O8 (solution) + H2 (solution) = 2C4HCoO4 (solution)

Quantity Value Units Method Reference Comment
Deltar19.7 ± 0.8kJ/molEqSRathke, Klingler, et al., 1992solvent: Supercritical carbon dioxide; Temperature range: 333-453 K. The results corrected for 1 atm pressure of H2 are 16.7 kJ/mol and -17.6 J/(mol K) Rathke, Klingler, et al., 1992; MS
Deltar13.0 ± 0.9kJ/molEqSBor, 1986solvent: n-Hexane; Temperature range: ca. 300-420 K; MS
Deltar26.4kJ/molKinSAlemdaroglu, Penninger, et al., 1976solvent: n-Heptane; The reaction enthalpy relies on the experimental values for the forward and reverse activation enthalpies, 72.4 and 46.0 kJ/mol, respectively Alemdaroglu, Penninger, et al., 1976. A rather different value has, however, been reported for the activation enthalpy of the forward reaction, 104.6 kJ/mol Ungváry, 1972; MS
Deltar27.6kJ/molEqSAlemdaroglu, Penninger, et al., 1976solvent: n-Heptane; Temperature range: 353-428 K; MS
Deltar13.4kJ/molEqSUngváry, 1972solvent: n-Heptane; Temperature range: 307-428 K. The results corrected for 1 atm pressure of H2 are 18.0 kJ/mol and -10.9 J/(mol K) Rathke, Klingler, et al., 1992; MS

H3+ + Hydrogen = (H3+ bullet Hydrogen)

By formula: H3+ + H2 = (H3+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar29. ± 2.kJ/molAVGN/AAverage of 4 out of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Deltar72.8 - 72.8J/mol*KRNGN/ARange of 6 values; Individual data points

C11H2O11Os (solution) + Carbon monoxide (solution) = Hydrogen (g) + Osmium, dodecacarbonyltri-, triangulo (solution)

By formula: C11H2O11Os (solution) + CO (solution) = H2 (g) + C12O12Os3 (solution)

Quantity Value Units Method Reference Comment
Deltar-37.7 ± 9.6kJ/molES/KSPoë, Sampson, et al., 1993solvent: Decalin; Calculated from equilibrium and kinetic data Poë, Sampson, et al., 1993.; MS
Deltar-77.4 ± 9.7kJ/molN/APoë, Sampson, et al., 1993solvent: Decalin; Calculated from data for the reactions Os3(CO)10(H)2(solution) + CO(solution) = Os3(CO)11(H)2(solution) (hrxn [kJ/mol]=-39.7±1.3, srxn [J/(mol K)]=-80.3±3.8) and Os3(CO)11(H)2(solution) + CO(solution) = Os3(CO)12(solution) + H2(g) (hrxn [kJ/mol]=-37.7±9.6, srxn [J/(mol K)]=-32.6±27.6) Poë, Sampson, et al., 1993.; MS

Cyclohexene + Hydrogen = Cyclohexane

By formula: C6H10 + H2 = C6H12

Quantity Value Units Method Reference Comment
Deltar-118. ± 6.kJ/molAVGN/AAverage of 8 values; Individual data points

Chromium, hexacarbonylbis(η5-2,4-cyclopentadien-1-yl)di-, (Cr-Cr) (cr) + Hydrogen (g) = 2C8H6CrO3 (cr)

By formula: C16H10Cr2O6 (cr) + H2 (g) = 2C8H6CrO3 (cr)

Quantity Value Units Method Reference Comment
Deltar-13.9 ± 4.0kJ/molRSCLandrum and Hoff, 1985The reaction enthalpy was obtained from the value for the reaction 2Cr(Cp)(CO)3(H)(cr) + 1,3-cy-C6H8(solution) = [Cr(Cp)(CO)3]2(cr) + cy-C6H10(solution), -98.3 ± 3.8 kJ/mol Landrum and Hoff, 1985, together with the calculated enthalpy for 1,3-cy-C6H8(l) + H2(g) = cy-C6H10(l), -112.2±1.3 Pedley, 1994. It was assumed that 1,3-cy-C6H8 and cy-C6H10 have similar solution enthalpies in heptane; MS
Deltar-15.1 ± 4.2kJ/molDSCLandrum and Hoff, 1985The reaction enthalpy was obtained from the value for the reaction 2Cr(Cp)(CO)3(H)(cr) + 1,3-cy-C6H8(solution) = [Cr(Cp)(CO)3]2(cr) + cy-C6H10(solution), -98.3 ± 3.8 kJ/mol Landrum and Hoff, 1985, together with the calculated enthalpy for 1,3-cy-C6H8(l) + H2(g) = cy-C6H10(l), -112.2±1.3 Pedley, 1994. It was assumed that 1,3-cy-C6H8 and cy-C6H10 have similar solution enthalpies in heptane; MS

Hydrogen + 1-Hexene = n-Hexane

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Deltar-125. ± 3.kJ/molAVGN/AAverage of 8 values; Individual data points

(H3+ bullet Hydrogen) + Hydrogen = (H3+ bullet 2Hydrogen)

By formula: (H3+ bullet H2) + H2 = (H3+ bullet 2H2)

Quantity Value Units Method Reference Comment
Deltar14. ± 0.8kJ/molPHPMSHiraoka, 1987gas phase; M
Deltar13.kJ/molHPMSBeuhler, Ehrenson, et al., 1983gas phase; M
Deltar14.kJ/molHPMSBeuhler, Ehrenson, et al., 1983gas phase; deuterated; M
Deltar17.kJ/molPHPMSHiraoka and Kebarle, 1975gas phase; M
Deltar7.5kJ/molHPMSBennett and Field, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar72.8J/mol*KPHPMSHiraoka, 1987gas phase; M
Deltar70.7J/mol*KHPMSBeuhler, Ehrenson, et al., 1983gas phase; M
Deltar67.4J/mol*KHPMSBeuhler, Ehrenson, et al., 1983gas phase; deuterated; M
Deltar82.8J/mol*KPHPMSHiraoka and Kebarle, 1975gas phase; M
Deltar45.2J/mol*KHPMSBennett and Field, 1972gas phase; Entropy change is questionable; M

Hydrogen + 1-Heptene = Heptane

By formula: H2 + C7H14 = C7H16

Quantity Value Units Method Reference Comment
Deltar-125. ± 2.kJ/molAVGN/AAverage of 6 values; Individual data points

1-Octene + Hydrogen = Octane

By formula: C8H16 + H2 = C8H18

Quantity Value Units Method Reference Comment
Deltar-125. ± 6.kJ/molAVGN/AAverage of 7 values; Individual data points

Hydrogen anion + Hydrogen cation = Hydrogen

By formula: H- + H+ = H2

Quantity Value Units Method Reference Comment
Deltar1675.3kJ/molN/AShiell, Hu, et al., 2000gas phase; Given: 139714.8±1 cm-1 at 0K, or 399.465±0.003 kcal/mol; B
Deltar1675.3kJ/molN/APratt, McCormack, et al., 1992gas phase; 399.46±0.01 kcal/mol at 0K; 0.94 correction, Gurvich, Veyts, et al.; B
Deltar1675.3kJ/molD-EALykke, Murray, et al., 1991gas phase; Reported: 6082.99±0.15 cm-1, or 0.754195(18) eV; B
Quantity Value Units Method Reference Comment
Deltar1649.3 ± 0.42kJ/molH-TSShiell, Hu, et al., 2000gas phase; Given: 139714.8±1 cm-1 at 0K, or 399.465±0.003 kcal/mol; B
Deltar1649.3kJ/molH-TSLykke, Murray, et al., 1991gas phase; Reported: 6082.99±0.15 cm-1, or 0.754195(18) eV; B

Hydrogen + Cyclopentene = Cyclopentane

By formula: H2 + C5H8 = C5H10

Quantity Value Units Method Reference Comment
Deltar-112.7 ± 0.54kJ/molChydAllinger, Dodziuk, et al., 1982liquid phase; solvent: Hexane; ALS
Deltar-112. ± 0.8kJ/molChydRoth and Lennartz, 1980liquid phase; solvent: Cyclohexane; ALS
Deltar-109.0 ± 1.8kJ/molChydTurner, Jarrett, et al., 1973liquid phase; solvent: Acetic acid; ALS
Deltar-110. ± 0.8kJ/molChydRogers and McLafferty, 1971liquid phase; solvent: Hydrocarbon; ALS
Deltar-111.6 ± 0.3kJ/molChydDolliver, Gresham, et al., 1937gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -112.6 ± 0.3 kJ/mol; At 355 °K; ALS

Hydrogen + Cyclooctene, (Z)- = Cyclooctane

By formula: H2 + C8H14 = C8H16

Quantity Value Units Method Reference Comment
Deltar-102.kJ/molChydDoering, Roth, et al., 1989liquid phase; ALS
Deltar-103. ± 0.8kJ/molChydRoth and Lennartz, 1980liquid phase; solvent: Cyclohexane; ALS
Deltar-96.40 ± 0.71kJ/molChydRogers, Von Voithenberg, et al., 1978liquid phase; solvent: Hexane; ALS
Deltar-96.1 ± 0.4kJ/molChydTurner and Meador, 1957liquid phase; solvent: Acetic acid; ALS
Deltar-97.40 ± 0.63kJ/molChydConn, Kistiakowsky, et al., 1939gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -98.4 ± 0.2 kJ/mol; At 355 K; ALS

0.5C36H84Cl2P4Rh2 (solution) + Hydrogen (g) = C18H44ClP2Rh (solution)

By formula: 0.5C36H84Cl2P4Rh2 (solution) + H2 (g) = C18H44ClP2Rh (solution)

Quantity Value Units Method Reference Comment
Deltar-98.8 ± 2.7kJ/molRSCWang, Rosini, et al., 1995solvent: Benzene; The reaction enthalpy was calculated from the enthalpies of the reactions Rh[P(i-Pr)3]2(Cl)(H)2(solution) + t-BuNC(solution) = Rh[P(i-Pr)3]2(Cl)(CN-t-Bu)(solution) + H2(g), -41.4 ± 1.7 kJ/mol, and 0.5{Rh[P(i-Pr)3]2(Cl)}2(solution) + t-BuNC(solution) = Rh[P(i-Pr)3]2(Cl)(CN-t-Bu)(solution), -140.2 ± 2.1 kJ/mol Wang, Rosini, et al., 1995. The enthalpy of solution of {Rh[P(i-Pr)3]2(Cl)}2(cr) was measured as 20.1 ± 1.3 kJ/mol Wang, Rosini, et al., 1995.; MS

Hydrogen + Cyclopentene, 1-methyl- = Cyclopentane, methyl-

By formula: H2 + C6H10 = C6H12

Quantity Value Units Method Reference Comment
Deltar-100.8 ± 0.63kJ/molChydRogers, Crooks, et al., 1987liquid phase; ALS
Deltar-101.3 ± 0.50kJ/molChydAllinger, Dodziuk, et al., 1982liquid phase; solvent: Hexane; ALS
Deltar-96.3 ± 0.2kJ/molChydTurner and Garner, 1958liquid phase; solvent: Acetic acid; ALS
Deltar-96.3 ± 0.2kJ/molChydTurner and Garner, 1957liquid phase; solvent: Acetic acid; ALS
Deltar-96.3 ± 0.2kJ/molChydTurner and Garner, 1957, 2liquid phase; solvent: Acetic acid; ALS

2Hydrogen + 1,5-Hexadiene = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-252. ± 2.kJ/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane; ALS
Deltar-253.9 ± 2.7kJ/molChydMolnar, Rachford, et al., 1984liquid phase; solvent: Dioxane; ALS
Deltar-251.8 ± 1.5kJ/molChydTurner, Mallon, et al., 1973liquid phase; solvent: Glacial acetic acid; ALS
Deltar-251.2 ± 0.42kJ/molChydKistiakowsky, Ruhoff, et al., 1936gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -253.3 ± 0.63 kJ/mol; At 355 °K; ALS

Hydrogen + 1-Ethylcyclopentene = Cyclopentane, ethyl-

By formula: H2 + C7H12 = C7H14

Quantity Value Units Method Reference Comment
Deltar-101.9 ± 0.63kJ/molChydAllinger, Dodziuk, et al., 1982liquid phase; solvent: Hexane; ALS
Deltar-98.3 ± 0.8kJ/molChydRogers and McLafferty, 1971liquid phase; solvent: Hydrocarbon; ALS
Deltar-98.58 ± 0.46kJ/molChydTurner and Garner, 1958liquid phase; solvent: Acetic acid; ALS
Deltar-98.58 ± 0.46kJ/molChydTurner and Garner, 1957liquid phase; solvent: Acetic acid; ALS

Hydrogen + Cyclopentane, ethylidene- = Cyclopentane, ethyl-

By formula: H2 + C7H12 = C7H14

Quantity Value Units Method Reference Comment
Deltar-106.9 ± 0.4kJ/molChydAllinger, Dodziuk, et al., 1982liquid phase; solvent: Hexane; ALS
Deltar-101. ± 0.8kJ/molChydRogers and McLafferty, 1971liquid phase; solvent: Hydrocarbon; ALS
Deltar-104.1 ± 0.50kJ/molChydTurner and Garner, 1958liquid phase; solvent: Acetic acid; ALS
Deltar-104.1 ± 0.50kJ/molChydTurner and Garner, 1957liquid phase; solvent: Acetic acid; ALS

Hydrogen + Cyclopentane, methylene- = Cyclopentane, methyl-

By formula: H2 + C6H10 = C6H12

Quantity Value Units Method Reference Comment
Deltar-115.9 ± 0.96kJ/molChydAllinger, Dodziuk, et al., 1982liquid phase; solvent: Hexane; ALS
Deltar-112.5 ± 0.08kJ/molChydTurner and Garner, 1958liquid phase; solvent: Acetic acid; ALS
Deltar-112.3 ± 0.2kJ/molChydTurner and Garner, 1957liquid phase; solvent: Acetic acid; ALS
Deltar-112.2 ± 0.3kJ/molChydTurner and Garner, 1957, 2liquid phase; solvent: Acetic acid; ALS

C3H7+ + Hydrogen = (C3H7+ bullet Hydrogen)

By formula: C3H7+ + H2 = (C3H7+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar10.kJ/molPHPMSHiraoka and Kebarle, 1976gas phase; Entropy change calculated or estimated, DG<, «DELTA»rH<; M
Quantity Value Units Method Reference Comment
Deltar84.J/mol*KN/AHiraoka and Kebarle, 1976gas phase; Entropy change calculated or estimated, DG<, «DELTA»rH<; M

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
4.170.PHPMSHiraoka and Kebarle, 1976gas phase; Entropy change calculated or estimated, DG<, «DELTA»rH<; M

Cobalt ion (1+) + Hydrogen = (Cobalt ion (1+) bullet Hydrogen)

By formula: Co+ + H2 = (Co+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar82. ± 4.kJ/molSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(O K)=76.1 kJ/mol, «DELTA»rS(300 K)=86.2 J/mol*K; M
Quantity Value Units Method Reference Comment
Deltar92.0J/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(O K)=76.1 kJ/mol, «DELTA»rS(300 K)=86.2 J/mol*K; M

Enthalpy of reaction

DeltarH° (kJ/mol) T (K) Method Reference Comment
73.2 (+9.6,-0.) CIDHaynes and Armentrout, 1996gas phase; guided ion beam CID; M

1-Pentene + Hydrogen = Pentane

By formula: C5H10 + H2 = C5H12

Quantity Value Units Method Reference Comment
Deltar-126.6 ± 2.4kJ/molChydMolnar, Rachford, et al., 1984liquid phase; solvent: Dioxane; ALS
Deltar-125.0 ± 1.8kJ/molChydMolnar, Rachford, et al., 1984liquid phase; solvent: Hexane; ALS
Deltar-122.6 ± 2.4kJ/molChydRogers and Skanupong, 1974liquid phase; solvent: Hexane; ALS
Deltar-119. ± 1.kJ/molChydRogers and McLafferty, 1971liquid phase; solvent: Hydrocarbon; ALS

Cyclohexane, methylene- + Hydrogen = Cyclohexane, methyl-

By formula: C7H12 + H2 = C7H14

Quantity Value Units Method Reference Comment
Deltar-119.5 ± 0.65kJ/molChydRogers, Crooks, et al., 1987liquid phase; ALS
Deltar-116.1 ± 0.54kJ/molChydTurner and Garner, 1958liquid phase; solvent: Acetic acid; ALS
Deltar-116.1 ± 0.54kJ/molEqkTurner and Garner, 1957liquid phase; solvent: Acetic acid; ALS
Deltar-120.1 ± 0.3kJ/molChydTurner and Garner, 1957, 2liquid phase; solvent: Acetic acid; ALS

Hydrogen + Cycloheptene = Cycloheptane

By formula: H2 + C7H12 = C7H14

Quantity Value Units Method Reference Comment
Deltar-110. ± 0.4kJ/molChydRoth and Lennartz, 1980liquid phase; solvent: Cyclohexane; ALS
Deltar-108.2 ± 0.4kJ/molChydTurner, Meador, et al., 1957liquid phase; solvent: Acetic acid; ALS
Deltar-108.9 ± 0.63kJ/molChydConn, Kistiakowsky, et al., 1939gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -111.0 ± 0.08 kJ/mol; At 355 K; ALS

3Hydrogen + 1,3,5-Cycloheptatriene = Cycloheptane

By formula: 3H2 + C7H8 = C7H14

Quantity Value Units Method Reference Comment
Deltar-305. ± 0.4kJ/molChydRoth, Klaerner, et al., 1983liquid phase; solvent: Isooctane; ALS
Deltar-294.9 ± 1.6kJ/molChydTurner, Meador, et al., 1957liquid phase; solvent: Acetic acid; ALS
Deltar-301.7 ± 1.3kJ/molChydConn, Kistiakowsky, et al., 1939gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -304.8 ± 0.04 kJ/mol; at 355 K; ALS

2Hydrogen + 1,3-Butadiene, 2,3-dimethyl- = Butane, 2,3-dimethyl-

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-231.4 ± 3.0kJ/molChydMolnar, Rachford, et al., 1984liquid phase; solvent: Dioxane; ALS
Deltar-227.0 ± 2.8kJ/molChydMolnar, Rachford, et al., 1984liquid phase; solvent: Hexane; ALS
Deltar-223.4 ± 0.63kJ/molChydDolliver, Gresham, et al., 1937gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -225.4 ± 0.63 kJ/mol; At 355 °K; ALS

Pyridine + 3Hydrogen = Piperidine

By formula: C5H5N + 3H2 = C5H11N

Quantity Value Units Method Reference Comment
Deltar-193.8 ± 0.75kJ/molEqkHales and Herington, 1957gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -202.2 ± 0.75 kJ/mol; At 400-550 K; ALS
Deltar-193.0 ± 2.1kJ/molEqkBurrows and King, 1935liquid phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -188.3 kJ/mol; At 423-443 K; ALS

1-Pentene, 2,4,4-trimethyl- + Hydrogen = Pentane, 2,2,4-trimethyl-

By formula: C8H16 + H2 = C8H18

Quantity Value Units Method Reference Comment
Deltar-107.kJ/molChydTurner, Nettleton, et al., 1958liquid phase; solvent: Acetic acid; ALS
Deltar-112.9 ± 0.3kJ/molChydDolliver, Gresham, et al., 1937gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -114.0 ± 0.3 kJ/mol; At 355 °K; ALS
Deltar-119.6 ± 3.3kJ/molChydCrawford and Parks, 1936liquid phase; ALS

Propene + Hydrogen = Propane

By formula: C3H6 + H2 = C3H8

Quantity Value Units Method Reference Comment
Deltar-123.4 ± 5.0kJ/molChydKistiakowsky and Nickle, 1951gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -124.9 ± 2.1 kJ/mol; ALS
Deltar-125.0 ± 0.42kJ/molChydKistiakowsky, Ruhoff, et al., 1935gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -126.00 ± 0.054 kJ/mol; At 355 °K; ALS

(Cobalt ion (1+) bullet Methane) + Hydrogen = (Cobalt ion (1+) bullet Hydrogen bullet Methane)

By formula: (Co+ bullet CH4) + H2 = (Co+ bullet H2 bullet CH4)

Quantity Value Units Method Reference Comment
Deltar95.8J/mol*KSIDTKemper, Bushnell, et al., 1993, 2gas phase; switching reaction(Co+).2H2, «DELTA»rS(440 K); Kemper, Bushnell, et al., 1993; M

Enthalpy of reaction

DeltarH° (kJ/mol) T (K) Method Reference Comment
73. (+3.,-0.) SIDTKemper, Bushnell, et al., 1993, 2gas phase; switching reaction(Co+).2H2, «DELTA»rS(440 K); Kemper, Bushnell, et al., 1993; M

Hydrogen + Acetone = Isopropyl Alcohol

By formula: H2 + C3H6O = C3H8O

Quantity Value Units Method Reference Comment
Deltar-68.74 ± 0.42kJ/molCmWiberg, Crocker, et al., 1991liquid phase; ALS
Deltar-55.23kJ/molEqkBuckley and Herington, 1965gas phase; ALS
Deltar-55.40 ± 0.42kJ/molChydDolliver, Gresham, et al., 1938gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -56.1 ± 0.4 kJ/mol; At 355 °K; ALS

(Cobalt ion (1+) bullet Hydrogen) + Methane = (Cobalt ion (1+) bullet Methane bullet Hydrogen)

By formula: (Co+ bullet H2) + CH4 = (Co+ bullet CH4 bullet H2)

Quantity Value Units Method Reference Comment
Deltar91.2J/mol*KSIDTKemper, Bushnell, et al., 1993, 2gas phase; switching reaction(Co+)2H2, «DELTA»rS(440 K); Kemper, Bushnell, et al., 1993; M

Enthalpy of reaction

DeltarH° (kJ/mol) T (K) Method Reference Comment
94.6 (+5.0,-0.) SIDTKemper, Bushnell, et al., 1993, 2gas phase; switching reaction(Co+)2H2, «DELTA»rS(440 K); Kemper, Bushnell, et al., 1993; M

Cyclohexane, ethylidene- + Hydrogen = Cyclohexane, ethyl-

By formula: C8H14 + H2 = C8H16

Quantity Value Units Method Reference Comment
Deltar-110. ± 1.kJ/molChydRogers and McLafferty, 1971liquid phase; solvent: Hydrocarbon; ALS
Deltar-110.1 ± 0.2kJ/molChydTurner and Garner, 1958liquid phase; solvent: Acetic acid; ALS
Deltar-110.1 ± 0.2kJ/molChydTurner and Garner, 1957liquid phase; solvent: Acetic acid; ALS

Hydrogen + trans-Cyclooctene = Cyclooctane

By formula: H2 + C8H14 = C8H16

Quantity Value Units Method Reference Comment
Deltar-144. ± 0.4kJ/molChydRoth, Adamczak, et al., 1991liquid phase; see Doering, Roth, et al., 1989; ALS
Deltar-144.0 ± 1.8kJ/molChydRogers, Von Voithenberg, et al., 1978liquid phase; solvent: Hexane; ALS
Deltar-134.9 ± 0.88kJ/molChydTurner and Meador, 1957liquid phase; solvent: Acetic acid; ALS

(Cobalt ion (1+) bullet Hydrogen) + Hydrogen = (Cobalt ion (1+) bullet 2Hydrogen)

By formula: (Co+ bullet H2) + H2 = (Co+ bullet 2H2)

Quantity Value Units Method Reference Comment
Deltar75. ± 3.kJ/molSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=71.1 kJ/mol, «DELTA»rS(300 K)=103. J/mol*K; M
Quantity Value Units Method Reference Comment
Deltar103.J/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=71.1 kJ/mol, «DELTA»rS(300 K)=103. J/mol*K; M

(Cobalt ion (1+) bullet 2Hydrogen) + Hydrogen = (Cobalt ion (1+) bullet 3Hydrogen)

By formula: (Co+ bullet 2H2) + H2 = (Co+ bullet 3H2)

Quantity Value Units Method Reference Comment
Deltar44. ± 2.kJ/molSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=40. kJ/mol, «DELTA»rS(300 K)=85.8 J/mol*K; M
Quantity Value Units Method Reference Comment
Deltar85.8J/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=40. kJ/mol, «DELTA»rS(300 K)=85.8 J/mol*K; M

(Cobalt ion (1+) bullet 3Hydrogen) + Hydrogen = (Cobalt ion (1+) bullet 4Hydrogen)

By formula: (Co+ bullet 3H2) + H2 = (Co+ bullet 4H2)

Quantity Value Units Method Reference Comment
Deltar44. ± 3.kJ/molSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=40. kJ/mol, «DELTA»rS(300 K)=105. J/mol*K; M
Quantity Value Units Method Reference Comment
Deltar101.J/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=40. kJ/mol, «DELTA»rS(300 K)=105. J/mol*K; M

(Cobalt ion (1+) bullet 4Hydrogen) + Hydrogen = (Cobalt ion (1+) bullet 5Hydrogen)

By formula: (Co+ bullet 4H2) + H2 = (Co+ bullet 5H2)

Quantity Value Units Method Reference Comment
Deltar22. ± 3.kJ/molSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=18. kJ/mol, «DELTA»rS(300 K)=91.6 J/mol*K; M
Quantity Value Units Method Reference Comment
Deltar94.1J/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=18. kJ/mol, «DELTA»rS(300 K)=91.6 J/mol*K; M

(Cobalt ion (1+) bullet 5Hydrogen) + Hydrogen = (Cobalt ion (1+) bullet 6Hydrogen)

By formula: (Co+ bullet 5H2) + H2 = (Co+ bullet 6H2)

Quantity Value Units Method Reference Comment
Deltar20. ± 3.kJ/molSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=17. kJ/mol, «DELTA»rS(300 K)=99.6 J/mol*K; M
Quantity Value Units Method Reference Comment
Deltar99.2J/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=17. kJ/mol, «DELTA»rS(300 K)=99.6 J/mol*K; M

(Cobalt ion (1+) bullet 6Hydrogen) + Hydrogen = (Cobalt ion (1+) bullet 7Hydrogen)

By formula: (Co+ bullet 6H2) + H2 = (Co+ bullet 7H2)

Quantity Value Units Method Reference Comment
Deltar6. ± 3.kJ/molSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=3. kJ/mol; «DELTA»rS(300 K)=75.3 J/mol*K; M
Quantity Value Units Method Reference Comment
Deltar75.3J/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=3. kJ/mol; «DELTA»rS(300 K)=75.3 J/mol*K; M

(H3+ bullet 3Hydrogen) + Hydrogen = (H3+ bullet 4Hydrogen)

By formula: (H3+ bullet 3H2) + H2 = (H3+ bullet 4H2)

Quantity Value Units Method Reference Comment
Deltar7.2 ± 0.4kJ/molPHPMSHiraoka, 1987gas phase; M
Deltar10.kJ/molPHPMSHiraoka and Kebarle, 1975gas phase; M
Quantity Value Units Method Reference Comment
Deltar74.9J/mol*KPHPMSHiraoka, 1987gas phase; M
Deltar80.8J/mol*KPHPMSHiraoka and Kebarle, 1975gas phase; M

(H3+ bullet 2Hydrogen) + Hydrogen = (H3+ bullet 3Hydrogen)

By formula: (H3+ bullet 2H2) + H2 = (H3+ bullet 3H2)

Quantity Value Units Method Reference Comment
Deltar13. ± 0.4kJ/molPHPMSHiraoka, 1987gas phase; M
Deltar16.kJ/molPHPMSHiraoka and Kebarle, 1975gas phase; M
Quantity Value Units Method Reference Comment
Deltar77.4J/mol*KPHPMSHiraoka, 1987gas phase; M
Deltar84.5J/mol*KPHPMSHiraoka and Kebarle, 1975gas phase; M

Hydrogen + 4-Octene, (Z)- = Octane

By formula: H2 + C8H16 = C8H18

Quantity Value Units Method Reference Comment
Deltar-118.2 ± 0.4kJ/molChydRogers, Dejroongruang, et al., 1992liquid phase; solvent: Cyclohexane; ALS
Deltar-119.7 ± 2.2kJ/molChydRogers and Siddiqui, 1975liquid phase; solvent: n-Hexane; ALS
Deltar-114.6 ± 0.59kJ/molChydTurner, Jarrett, et al., 1973liquid phase; solvent: Acetic acid; ALS

2Hydrogen + 4-Octyne = Octane

By formula: 2H2 + C8H14 = C8H18

Quantity Value Units Method Reference Comment
Deltar-268.7 ± 1.1kJ/molChydRogers, Dagdagan, et al., 1979liquid phase; solvent: Hexane; ALS
Deltar-262.8 ± 0.67kJ/molChydTurner, Jarrett, et al., 1973liquid phase; solvent: Acetic acid; ALS
Deltar-263.kJ/molChydSicher, Svoboda, et al., 1966liquid phase; solvent: Acetic acid; ALS

Hydrogen + Cyclooctanone = Cyclooctyl alcohol

By formula: H2 + C8H14O = C8H16O

Quantity Value Units Method Reference Comment
Deltar-55.73kJ/molChydWiberg, Crocker, et al., 1991liquid phase; ALS
Deltar-53.14kJ/molChydWiberg, Crocker, et al., 1991solid phase; ALS
Deltar-39.0kJ/molChydWiberg, Crocker, et al., 1991gas phase; ALS
Deltar-53.14 ± 0.59kJ/molCmWiberg, Crocker, et al., 1991solid phase; ALS

Hydrogen + Cyclohexene, 1-methyl- = Cyclohexane, methyl-

By formula: H2 + C7H12 = C7H14

Quantity Value Units Method Reference Comment
Deltar-111.4 ± 0.37kJ/molChydRogers, Crooks, et al., 1987liquid phase; ALS
Deltar-106.3 ± 0.46kJ/molChydTurner and Garner, 1958liquid phase; solvent: Acetic acid; ALS
Deltar-106.3 ± 0.46kJ/molChydTurner and Garner, 1957liquid phase; solvent: Acetic acid; ALS

2Hydrogen + 1,3-Cycloheptadiene = Cycloheptane

By formula: 2H2 + C7H10 = C7H14

Quantity Value Units Method Reference Comment
Deltar-208.9 ± 0.3kJ/molChydTurner, Mallon, et al., 1973liquid phase; solvent: Glacial acetic acid; ALS
Deltar-212.4 ± 0.63kJ/molChydConn, Kistiakowsky, et al., 1939gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -214.5 ± 0.2 kJ/mol; At 355 K; ALS

Hydrogen + 2-Norbornene = Norbornane

By formula: H2 + C7H10 = C7H12

Quantity Value Units Method Reference Comment
Deltar-137. ± 0.4kJ/molChydDoering, Roth, et al., 1988gas phase; ALS
Deltar-141.5 ± 1.2kJ/molChydRogers, Choi, et al., 1980liquid phase; solvent: Hexane; Author was aware that data differs from previously reported values; ALS
Deltar-138.6 ± 0.88kJ/molChydTurner, Meador, et al., 1957liquid phase; solvent: Acetic acid; ALS

Propanal + Hydrogen = 1-Propanol

By formula: C3H6O + H2 = C3H8O

Quantity Value Units Method Reference Comment
Deltar-84.3 ± 0.4kJ/molCmWiberg, Crocker, et al., 1991liquid phase; solvent: Triglyme; Heat of hydrogenation; ALS
Deltar-69.55 ± 0.76kJ/molEqkConnett, 1972gas phase; At 473-524 K; ALS
Deltar-65.77 ± 0.67kJ/molChydBuckley and Cox, 1967gas phase; ALS

2Hydrogen + 1,3-Cyclohexadiene = Cyclohexane

By formula: 2H2 + C6H8 = C6H12

Quantity Value Units Method Reference Comment
Deltar-224.4 ± 1.2kJ/molChydTurner, Mallon, et al., 1973liquid phase; solvent: Glacial acetic acid; ALS
Deltar-229.6 ± 0.42kJ/molChydKistiakowsky, Ruhoff, et al., 1936gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -231.7 ± 0.4 kJ/mol; At 355 °K; ALS

Dimanganese decacarbonyl (solution) + Hydrogen (solution) = 2Hydromanganese pentacarbonyl (solution)

By formula: C10Mn2O10 (solution) + H2 (solution) = 2C5HMnO5 (solution)

Quantity Value Units Method Reference Comment
Deltar36.4 ± 1.3kJ/molEqSKlingler R.J. and Rathke, 1992solvent: Supercritical carbon dioxide; Temperature range: 373-463 K; MS

Henry's Law data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.00078500.LN/A 
0.00078640.QN/AOnly the tabulated data between T = 273. K and T = 303. K from missing citation was used to derive kH and -«DELTA» kH/R. Above T = 303. K the tabulated data could not be parameterized by equation (reference missing) very well. The partial pressure of water vapor (needed to convert some Henry's law constants) was calculated using the formula given by missing citation. The quantities A and «alpha» from missing citation were assumed to be identical.
0.00078490.LN/A 
0.00078 RN/A 

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, Mass spectrum (electron ionization), Constants of diatomic molecules, Site Links, NIST Free Links, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to H2+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)15.42593 ± 0.00005eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)422.3kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity394.7kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
15.425927EVALShiner, Gilligan, et al., 1993T = 0K; LL
15.425930EVALShiner, Gilligan, et al., 1993T = 0K; LL
15.425932 ± 0.000002SMcCormack, Gilligan, et al., 1989T = 0K; LL
15.429558 ± 0.00001LSGlab and Hessler, 1987T = 0K; LBLHLM
15.433174 ± 0.00001LSGlab and Hessler, 1987T = 0K; LBLHLM
15.425942 ± 0.00001LSGlab and Hessler, 1987T = 0K; LBLHLM
15.425932SEyler, Short, et al., 1986T = 0K; LBLHLM
15.425929SEyler, Short, et al., 1986T = 0K; LBLHLM
15.425930 ± 0.000027N/AEyler, Short, et al., 1986LBLHLM
15.5 ± 1.0SFarber, Srivastava, et al., 1982LBLHLM
15.98PEKimura, Katsumata, et al., 1981LLK
15.43PEBieri, Schmelzer, et al., 1980LLK
15.42589EVALHuber and Herzberg, 1979LLK
16. ± 1.EIFarber and Srivastava, 1977LLK
15.4PIRabalais, Debies, et al., 1974LLK
15.43PELee and Rabalais, 1974LLK
15.42589 ± 0.00005SHerzberg and Jungen, 1972LLK
15.4256 ± 0.0001STakezawa, 1970RDSH
15.38186 ± 0.00031PEAsbrink, 1970RDSH
15.44 ± 0.01EILossing and Semeluk, 1969RDSH
15.4256SHerzberg, 1969RDSH
15.431 ± 0.022TEVillarejo, 1968RDSH
15.439 ± 0.015PECollin and Natalis, 1968RDSH
15.43CICermak, 1968RDSH
15.37 ± 0.05EIKerwin, Marmet, et al., 1963RDSH
15.4269 ± 0.0016SBeutler and Junger, 1936RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
H+18.078 ± 0.003HPIPECOWeitzel, Mahnert, et al., 1994T = 0K; LL
H+18.0 ± 0.2HEICrowe and McConkey, 1973LLK
H+17.28 ± 0.16H-EILocht and Momigny, 1971LLK
H+17.3H-EICurran, LaboratoriesRDSH

De-protonation reactions

Hydrogen anion + Hydrogen cation = Hydrogen

By formula: H- + H+ = H2

Quantity Value Units Method Reference Comment
Deltar1675.3kJ/molN/AShiell, Hu, et al., 2000gas phase; Given: 139714.8±1 cm-1 at 0K, or 399.465±0.003 kcal/mol; B
Deltar1675.3kJ/molN/APratt, McCormack, et al., 1992gas phase; 399.46±0.01 kcal/mol at 0K; 0.94 correction, Gurvich, Veyts, et al.; B
Deltar1675.3kJ/molD-EALykke, Murray, et al., 1991gas phase; Reported: 6082.99±0.15 cm-1, or 0.754195(18) eV; B
Quantity Value Units Method Reference Comment
Deltar1649.3 ± 0.42kJ/molH-TSShiell, Hu, et al., 2000gas phase; Given: 139714.8±1 cm-1 at 0K, or 399.465±0.003 kcal/mol; B
Deltar1649.3kJ/molH-TSLykke, Murray, et al., 1991gas phase; Reported: 6082.99±0.15 cm-1, or 0.754195(18) eV; B

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), Constants of diatomic molecules, Site Links, NIST Free Links, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Ar+ + Hydrogen = (Ar+ bullet Hydrogen)

By formula: Ar+ + H2 = (Ar+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar93.7kJ/molFAShul, Passarella, et al., 1987gas phase; switching reaction(Ar+)Ar, «DELTA»rH>; Dehmer and Pratt, 1982

Formyl cation + Hydrogen = (Formyl cation bullet Hydrogen)

By formula: CHO+ + H2 = (CHO+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar16.kJ/molPHPMSHiraoka and Kebarle, 1975, 2gas phase
Quantity Value Units Method Reference Comment
Deltar85.8J/mol*KPHPMSHiraoka and Kebarle, 1975, 2gas phase

CH5+ + Hydrogen = (CH5+ bullet Hydrogen)

By formula: CH5+ + H2 = (CH5+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar7.87 ± 0.42kJ/molPHPMSHiraoka, Kudaka, et al., 1991gas phase
Quantity Value Units Method Reference Comment
Deltar50.6J/mol*KPHPMSHiraoka, Kudaka, et al., 1991gas phase

(CH5+ bullet Hydrogen) + Hydrogen = (CH5+ bullet 2Hydrogen)

By formula: (CH5+ bullet H2) + H2 = (CH5+ bullet 2H2)

Quantity Value Units Method Reference Comment
Deltar7.45 ± 0.42kJ/molPHPMSHiraoka, Kudaka, et al., 1991gas phase
Quantity Value Units Method Reference Comment
Deltar67.8J/mol*KPHPMSHiraoka, Kudaka, et al., 1991gas phase

(CH5+ bullet 2Hydrogen) + Hydrogen = (CH5+ bullet 3Hydrogen)

By formula: (CH5+ bullet 2H2) + H2 = (CH5+ bullet 3H2)

Quantity Value Units Method Reference Comment
Deltar6.74 ± 0.42kJ/molPHPMSHiraoka, Kudaka, et al., 1991gas phase
Quantity Value Units Method Reference Comment
Deltar94.6J/mol*KPHPMSHiraoka, Kudaka, et al., 1991gas phase

(CH5+ bullet 3Hydrogen) + Hydrogen = (CH5+ bullet 4Hydrogen)

By formula: (CH5+ bullet 3H2) + H2 = (CH5+ bullet 4H2)

Quantity Value Units Method Reference Comment
Deltar6.57 ± 0.42kJ/molPHPMSHiraoka, Kudaka, et al., 1991gas phase
Quantity Value Units Method Reference Comment
Deltar108.J/mol*KPHPMSHiraoka, Kudaka, et al., 1991gas phase

C3H7+ + Hydrogen = (C3H7+ bullet Hydrogen)

By formula: C3H7+ + H2 = (C3H7+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar10.kJ/molPHPMSHiraoka and Kebarle, 1976gas phase; Entropy change calculated or estimated, DG<, «DELTA»rH<
Quantity Value Units Method Reference Comment
Deltar84.J/mol*KN/AHiraoka and Kebarle, 1976gas phase; Entropy change calculated or estimated, DG<, «DELTA»rH<

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
4.170.PHPMSHiraoka and Kebarle, 1976gas phase; Entropy change calculated or estimated, DG<, «DELTA»rH<

(Cobalt ion (1+) bullet Methane) + Hydrogen = (Cobalt ion (1+) bullet Hydrogen bullet Methane)

By formula: (Co+ bullet CH4) + H2 = (Co+ bullet H2 bullet CH4)

Quantity Value Units Method Reference Comment
Deltar95.8J/mol*KSIDTKemper, Bushnell, et al., 1993, 2gas phase; switching reaction(Co+).2H2, «DELTA»rS(440 K); Kemper, Bushnell, et al., 1993

Enthalpy of reaction

DeltarH° (kJ/mol) T (K) Method Reference Comment
73. (+3.,-0.) SIDTKemper, Bushnell, et al., 1993, 2gas phase; switching reaction(Co+).2H2, «DELTA»rS(440 K); Kemper, Bushnell, et al., 1993

(Cobalt ion (1+) bullet Water) + Hydrogen = (Cobalt ion (1+) bullet Hydrogen bullet Water)

By formula: (Co+ bullet H2O) + H2 = (Co+ bullet H2 bullet H2O)

Quantity Value Units Method Reference Comment
Deltar103.J/mol*KSIDTKemper, Bushnell, et al., 1993, 2gas phase; «DELTA»rS(530 K)

Enthalpy of reaction

DeltarH° (kJ/mol) T (K) Method Reference Comment
83. (+3.,-0.) SIDTKemper, Bushnell, et al., 1993, 2gas phase; «DELTA»rS(530 K)

Cobalt ion (1+) + Hydrogen = (Cobalt ion (1+) bullet Hydrogen)

By formula: Co+ + H2 = (Co+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar82. ± 4.kJ/molSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(O K)=76.1 kJ/mol, «DELTA»rS(300 K)=86.2 J/mol*K
Quantity Value Units Method Reference Comment
Deltar92.0J/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(O K)=76.1 kJ/mol, «DELTA»rS(300 K)=86.2 J/mol*K

Enthalpy of reaction

DeltarH° (kJ/mol) T (K) Method Reference Comment
73.2 (+9.6,-0.) CIDHaynes and Armentrout, 1996gas phase; guided ion beam CID

(Cobalt ion (1+) bullet Hydrogen) + Hydrogen = (Cobalt ion (1+) bullet 2Hydrogen)

By formula: (Co+ bullet H2) + H2 = (Co+ bullet 2H2)

Quantity Value Units Method Reference Comment
Deltar75. ± 3.kJ/molSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=71.1 kJ/mol, «DELTA»rS(300 K)=103. J/mol*K
Quantity Value Units Method Reference Comment
Deltar103.J/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=71.1 kJ/mol, «DELTA»rS(300 K)=103. J/mol*K

(Cobalt ion (1+) bullet 2Hydrogen) + Hydrogen = (Cobalt ion (1+) bullet 3Hydrogen)

By formula: (Co+ bullet 2H2) + H2 = (Co+ bullet 3H2)

Quantity Value Units Method Reference Comment
Deltar44. ± 2.kJ/molSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=40. kJ/mol, «DELTA»rS(300 K)=85.8 J/mol*K
Quantity Value Units Method Reference Comment
Deltar85.8J/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=40. kJ/mol, «DELTA»rS(300 K)=85.8 J/mol*K

(Cobalt ion (1+) bullet 3Hydrogen) + Hydrogen = (Cobalt ion (1+) bullet 4Hydrogen)

By formula: (Co+ bullet 3H2) + H2 = (Co+ bullet 4H2)

Quantity Value Units Method Reference Comment
Deltar44. ± 3.kJ/molSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=40. kJ/mol, «DELTA»rS(300 K)=105. J/mol*K
Quantity Value Units Method Reference Comment
Deltar101.J/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=40. kJ/mol, «DELTA»rS(300 K)=105. J/mol*K

(Cobalt ion (1+) bullet 4Hydrogen) + Hydrogen = (Cobalt ion (1+) bullet 5Hydrogen)

By formula: (Co+ bullet 4H2) + H2 = (Co+ bullet 5H2)

Quantity Value Units Method Reference Comment
Deltar22. ± 3.kJ/molSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=18. kJ/mol, «DELTA»rS(300 K)=91.6 J/mol*K
Quantity Value Units Method Reference Comment
Deltar94.1J/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=18. kJ/mol, «DELTA»rS(300 K)=91.6 J/mol*K

(Cobalt ion (1+) bullet 5Hydrogen) + Hydrogen = (Cobalt ion (1+) bullet 6Hydrogen)

By formula: (Co+ bullet 5H2) + H2 = (Co+ bullet 6H2)

Quantity Value Units Method Reference Comment
Deltar20. ± 3.kJ/molSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=17. kJ/mol, «DELTA»rS(300 K)=99.6 J/mol*K
Quantity Value Units Method Reference Comment
Deltar99.2J/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=17. kJ/mol, «DELTA»rS(300 K)=99.6 J/mol*K

(Cobalt ion (1+) bullet 6Hydrogen) + Hydrogen = (Cobalt ion (1+) bullet 7Hydrogen)

By formula: (Co+ bullet 6H2) + H2 = (Co+ bullet 7H2)

Quantity Value Units Method Reference Comment
Deltar6. ± 3.kJ/molSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=3. kJ/mol; «DELTA»rS(300 K)=75.3 J/mol*K
Quantity Value Units Method Reference Comment
Deltar75.3J/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rH(0 K)=3. kJ/mol; «DELTA»rS(300 K)=75.3 J/mol*K

Iron ion (1+) + Hydrogen = (Iron ion (1+) bullet Hydrogen)

By formula: Fe+ + H2 = (Fe+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar52.3 ± 0.8kJ/molSIDTBushnell, Kemper, et al., 1995gas phase; «DELTA»rH(0K) = 45.2 kJ/mol
Quantity Value Units Method Reference Comment
Deltar90.0J/mol*KSIDTBushnell, Kemper, et al., 1995gas phase; «DELTA»rH(0K) = 45.2 kJ/mol

(Iron ion (1+) bullet Hydrogen) + Hydrogen = (Iron ion (1+) bullet 2Hydrogen)

By formula: (Fe+ bullet H2) + H2 = (Fe+ bullet 2H2)

Quantity Value Units Method Reference Comment
Deltar71.1 ± 0.8kJ/molSIDTBushnell, Kemper, et al., 1995gas phase; «DELTA»rH(0K) = 65.7 kJ/mol
Quantity Value Units Method Reference Comment
Deltar105.J/mol*KSIDTBushnell, Kemper, et al., 1995gas phase; «DELTA»rH(0K) = 65.7 kJ/mol

(Iron ion (1+) bullet 2Hydrogen) + Hydrogen = (Iron ion (1+) bullet 3Hydrogen)

By formula: (Fe+ bullet 2H2) + H2 = (Fe+ bullet 3H2)

Quantity Value Units Method Reference Comment
Deltar35. ± 0.4kJ/molSIDTBushnell, Kemper, et al., 1995gas phase; «DELTA»rH(0K) = 31. kJ/mol
Quantity Value Units Method Reference Comment
Deltar79.9J/mol*KSIDTBushnell, Kemper, et al., 1995gas phase; «DELTA»rH(0K) = 31. kJ/mol

(Iron ion (1+) bullet 3Hydrogen) + Hydrogen = (Iron ion (1+) bullet 4Hydrogen)

By formula: (Fe+ bullet 3H2) + H2 = (Fe+ bullet 4H2)

Quantity Value Units Method Reference Comment
Deltar41. ± 0.4kJ/molSIDTBushnell, Kemper, et al., 1995gas phase; «DELTA»rH(0K) = 36. kJ/mol
Quantity Value Units Method Reference Comment
Deltar104.J/mol*KSIDTBushnell, Kemper, et al., 1995gas phase; «DELTA»rH(0K) = 36. kJ/mol

(Iron ion (1+) bullet 4Hydrogen) + Hydrogen = (Iron ion (1+) bullet 5Hydrogen)

By formula: (Fe+ bullet 4H2) + H2 = (Fe+ bullet 5H2)

Quantity Value Units Method Reference Comment
Deltar11. ± 0.4kJ/molSIDTBushnell, Kemper, et al., 1995gas phase; «DELTA»rH(0K) = 9.2 kJ/mol
Quantity Value Units Method Reference Comment
Deltar74.9J/mol*KSIDTBushnell, Kemper, et al., 1995gas phase; «DELTA»rH(0K) = 9.2 kJ/mol

(Iron ion (1+) bullet 5Hydrogen) + Hydrogen = (Iron ion (1+) bullet 6Hydrogen)

By formula: (Fe+ bullet 5H2) + H2 = (Fe+ bullet 6H2)

Quantity Value Units Method Reference Comment
Deltar11. ± 0.4kJ/molSIDTBushnell, Kemper, et al., 1995gas phase; «DELTA»rH(0K) = 9.6 kJ/mol
Quantity Value Units Method Reference Comment
Deltar75.7J/mol*KSIDTBushnell, Kemper, et al., 1995gas phase; «DELTA»rH(0K) = 9.6 kJ/mol

HN2+ + Hydrogen = (HN2+ bullet Hydrogen)

By formula: HN2+ + H2 = (HN2+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar30.kJ/molPHPMSHiraoka, Saluja, et al., 1979gas phase
Quantity Value Units Method Reference Comment
Deltar94.6J/mol*KPHPMSHiraoka, Saluja, et al., 1979gas phase

(HN2+ bullet Hydrogen) + Hydrogen = (HN2+ bullet 2Hydrogen)

By formula: (HN2+ bullet H2) + H2 = (HN2+ bullet 2H2)

Quantity Value Units Method Reference Comment
Deltar7.5kJ/molPHPMSHiraoka, Saluja, et al., 1979gas phase
Quantity Value Units Method Reference Comment
Deltar71.J/mol*KPHPMSHiraoka, Saluja, et al., 1979gas phase

Hydroxyl anion + Hydrogen = (Hydroxyl anion bullet Hydrogen)

By formula: HO- + H2 = (HO- bullet H2)

Quantity Value Units Method Reference Comment
Deltar30.kJ/molCIDPaulson and Henchman, 1984gas phase; approximate value

HO2+ + Hydrogen = (HO2+ bullet Hydrogen)

By formula: HO2+ + H2 = (HO2+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar52.3kJ/molPHPMSHiraoka, Saluja, et al., 1979gas phase
Quantity Value Units Method Reference Comment
Deltar92.J/mol*KPHPMSHiraoka, Saluja, et al., 1979gas phase

(HO2+ bullet Oxygen) + Hydrogen = (HO2+ bullet Hydrogen bullet Oxygen)

By formula: (HO2+ bullet O2) + H2 = (HO2+ bullet H2 bullet O2)

Quantity Value Units Method Reference Comment
Deltar17.kJ/molPHPMSHiraoka, Saluja, et al., 1979gas phase
Quantity Value Units Method Reference Comment
Deltar71.J/mol*KPHPMSHiraoka, Saluja, et al., 1979gas phase

H3+ + Hydrogen = (H3+ bullet Hydrogen)

By formula: H3+ + H2 = (H3+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar29. ± 2.kJ/molAVGN/AAverage of 4 out of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Deltar72.8 - 72.8J/mol*KRNGN/ARange of 6 values; Individual data points

(H3+ bullet Hydrogen) + Hydrogen = (H3+ bullet 2Hydrogen)

By formula: (H3+ bullet H2) + H2 = (H3+ bullet 2H2)

Quantity Value Units Method Reference Comment
Deltar14. ± 0.8kJ/molPHPMSHiraoka, 1987gas phase
Deltar13.kJ/molHPMSBeuhler, Ehrenson, et al., 1983gas phase
Deltar14.kJ/molHPMSBeuhler, Ehrenson, et al., 1983gas phase; deuterated
Deltar17.kJ/molPHPMSHiraoka and Kebarle, 1975gas phase
Deltar7.5kJ/molHPMSBennett and Field, 1972gas phase; Entropy change is questionable
Quantity Value Units Method Reference Comment
Deltar72.8J/mol*KPHPMSHiraoka, 1987gas phase
Deltar70.7J/mol*KHPMSBeuhler, Ehrenson, et al., 1983gas phase
Deltar67.4J/mol*KHPMSBeuhler, Ehrenson, et al., 1983gas phase; deuterated
Deltar82.8J/mol*KPHPMSHiraoka and Kebarle, 1975gas phase
Deltar45.2J/mol*KHPMSBennett and Field, 1972gas phase; Entropy change is questionable

(H3+ bullet 2Hydrogen) + Hydrogen = (H3+ bullet 3Hydrogen)

By formula: (H3+ bullet 2H2) + H2 = (H3+ bullet 3H2)

Quantity Value Units Method Reference Comment
Deltar13. ± 0.4kJ/molPHPMSHiraoka, 1987gas phase
Deltar16.kJ/molPHPMSHiraoka and Kebarle, 1975gas phase
Quantity Value Units Method Reference Comment
Deltar77.4J/mol*KPHPMSHiraoka, 1987gas phase
Deltar84.5J/mol*KPHPMSHiraoka and Kebarle, 1975gas phase

(H3+ bullet 3Hydrogen) + Hydrogen = (H3+ bullet 4Hydrogen)

By formula: (H3+ bullet 3H2) + H2 = (H3+ bullet 4H2)

Quantity Value Units Method Reference Comment
Deltar7.2 ± 0.4kJ/molPHPMSHiraoka, 1987gas phase
Deltar10.kJ/molPHPMSHiraoka and Kebarle, 1975gas phase
Quantity Value Units Method Reference Comment
Deltar74.9J/mol*KPHPMSHiraoka, 1987gas phase
Deltar80.8J/mol*KPHPMSHiraoka and Kebarle, 1975gas phase

(H3+ bullet 4Hydrogen) + Hydrogen = (H3+ bullet 5Hydrogen)

By formula: (H3+ bullet 4H2) + H2 = (H3+ bullet 5H2)

Quantity Value Units Method Reference Comment
Deltar6.9 ± 0.4kJ/molPHPMSHiraoka, 1987gas phase
Quantity Value Units Method Reference Comment
Deltar79.1J/mol*KPHPMSHiraoka, 1987gas phase

(H3+ bullet 5Hydrogen) + Hydrogen = (H3+ bullet 6Hydrogen)

By formula: (H3+ bullet 5H2) + H2 = (H3+ bullet 6H2)

Quantity Value Units Method Reference Comment
Deltar6.4 ± 0.4kJ/molPHPMSHiraoka, 1987gas phase
Quantity Value Units Method Reference Comment
Deltar83.7J/mol*KPHPMSHiraoka, 1987gas phase

(H3+ bullet 6Hydrogen) + Hydrogen = (H3+ bullet 7Hydrogen)

By formula: (H3+ bullet 6H2) + H2 = (H3+ bullet 7H2)

Quantity Value Units Method Reference Comment
Deltar3.7 ± 0.4kJ/molPHPMSHiraoka, 1987gas phase
Quantity Value Units Method Reference Comment
Deltar69.0J/mol*KPHPMSHiraoka, 1987gas phase

(H3+ bullet 7Hydrogen) + Hydrogen = (H3+ bullet 8Hydrogen)

By formula: (H3+ bullet 7H2) + H2 = (H3+ bullet 8H2)

Quantity Value Units Method Reference Comment
Deltar3.3 ± 0.4kJ/molPHPMSHiraoka, 1987gas phase
Quantity Value Units Method Reference Comment
Deltar74.9J/mol*KPHPMSHiraoka, 1987gas phase

(H3+ bullet 8Hydrogen) + Hydrogen = (H3+ bullet 9Hydrogen)

By formula: (H3+ bullet 8H2) + H2 = (H3+ bullet 9H2)

Quantity Value Units Method Reference Comment
Deltar2.6 ± 0.4kJ/molPHPMSHiraoka, 1987gas phase
Quantity Value Units Method Reference Comment
Deltar79.9J/mol*KPHPMSHiraoka, 1987gas phase

Hydronium cation + Hydrogen = (Hydronium cation bullet Hydrogen)

By formula: H3O+ + H2 = (H3O+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar15. ± 2.kJ/molSCATTERINGOkumura, Yeh, et al., 1990gas phase

Potassium ion (1+) + Hydrogen = (Potassium ion (1+) bullet Hydrogen)

By formula: K+ + H2 = (K+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar7.78kJ/molSIDTBushnell, Kemper, et al., 1994gas phase; «DELTA»rH(0K) = 6.07 kJ/mol
Quantity Value Units Method Reference Comment
Deltar56.5J/mol*KSIDTBushnell, Kemper, et al., 1994gas phase; «DELTA»rH(0K) = 6.07 kJ/mol

(Potassium ion (1+) bullet Hydrogen) + Hydrogen = (Potassium ion (1+) bullet 2Hydrogen)

By formula: (K+ bullet H2) + H2 = (K+ bullet 2H2)

Quantity Value Units Method Reference Comment
Deltar6.15kJ/molSIDTBushnell, Kemper, et al., 1994gas phase; «DELTA»rH(0K) = 5.65 kJ/mol
Quantity Value Units Method Reference Comment
Deltar46.9J/mol*KSIDTBushnell, Kemper, et al., 1994gas phase; «DELTA»rH(0K) = 5.65 kJ/mol

Lithium ion (1+) + Hydrogen = (Lithium ion (1+) bullet Hydrogen)

By formula: Li+ + H2 = (Li+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar27. ± 19.kJ/molEIWu, 1979gas phase

Sodium ion (1+) + Hydrogen = (Sodium ion (1+) bullet Hydrogen)

By formula: Na+ + H2 = (Na+ bullet H2)

Quantity Value Units Method Reference Comment
Deltar12.3kJ/molSIDTBushnell, Kemper, et al., 1994gas phase; «DELTA»rH(0K) = 10.3 kJ/mol
Quantity Value Units Method Reference Comment
Deltar55.2J/mol*KSIDTBushnell, Kemper, et al., 1994gas phase; «DELTA»rH(0K) = 10.3 kJ/mol

(Sodium ion (1+) bullet Hydrogen) + Hydrogen = (Sodium ion (1+) bullet 2Hydrogen)

By formula: (Na+ bullet H2) + H2 = (Na+ bullet 2H2)

Quantity Value Units Method Reference Comment
Deltar10.1kJ/molSIDTBushnell, Kemper, et al., 1994gas phase; «DELTA»rH(0K) = 9.41 kJ/mol
Quantity Value Units Method Reference Comment
Deltar51.9J/mol*KSIDTBushnell, Kemper, et al., 1994gas phase; «DELTA»rH(0K) = 9.41 kJ/mol

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Constants of diatomic molecules, Site Links, NIST Free Links, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin American Petroleum Institute Research Project 44
NIST MS number 245692

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Constants of diatomic molecules

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Site Links, NIST Free Links, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Klaus P. Huber and Gerhard H. Herzberg

Data collected through November, 1976

Symbols used in the table of constants
SymbolMeaning
State electronic state and / or symmetry symbol
Te minimum electronic energy (cm-1)
ωe vibrational constant – first term (cm-1)
ωexe vibrational constant – second term (cm-1)
ωeye vibrational constant – third term (cm-1)
Be rotational constant in equilibrium position (cm-1)
αe rotational constant – first term (cm-1)
γe rotation-vibration interaction constant (cm-1)
De centrifugal distortion constant (cm-1)
βe rotational constant – first term, centrifugal force (cm-1)
re internuclear distance (Å)
Trans. observed transition(s) corresponding to electronic state
ν00 position of 0-0 band (units noted in table)
Diatomic constants for H2
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
WAVELENGTH TABLES of the H2 spectrum from 2800 to 29000 Å with assignments of many of the lines Crosswhite, 1972. The TABLES OF ENERGY LEVELS Dieke, 1958 are also very useful as long as it is realized that the absolute values of the energy levels (ngeq2) relative to the ground state need correction. Graphs and tables of POTENTIAL ENERGY CURVES for all known states of H2, H2+, and H2- Sharp, 1971.See note 1
Fragments of three other triplet systems. 2
u 3Piu 6ppi [123488.0] 3    [29.3]   [0.023]  [1.069] u rarrow a 26232.3 4
Richardson, 1934; Dieke, 1958
t 3Sigmau+ 5fsigma (121292) 5 (2661.4) (121.9)  6      t rarrow a (25342)
Richardson, Yarrow, et al., 1934
q (3Sigmag+) 5dsigma (121295) 5 [2172.6]   6      q rarrow c (25325) 4
Richardson, Yarrow, et al., 1934, 2
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
n 3Piu 5ppi 120952.9 2321.4 62.86  29.95 1.24 7  [0.023]  1.057 n rarrow a 24847.3 4
Richardson, 1934; Dieke, 1958
m 3Sigmau+ 4fsigma (119317) 8 [2457.1]   6      m rarrow a 23295.1 9
Richardson, Yarrow, et al., 1934
s 3Deltag 4ddelta 118875.2 2291.7 10 62.44 10  11      s rarrow c 22949.3 12
Richardson, 1934; Foster and Richardson, 1953; Dieke, 1958
r 3Pig 4dpi 118613.7 2280.3 13 57.96 13  11      r rarrow c 22683.2 13
Richardson, 1934; Foster and Richardson, 1953; Dieke, 1958
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
p 3Sigmag+ 4dsigma 118509.8 2303.1 76.90  6      p-k 14 
Miller and Freund, 1975
           p rarrow c 22586.0 4
Richardson, 1934; Foster and Richardson, 1953; Dieke, 1958
v (3Pig) (118330) 15 2340 (57)  [(29.1)]     [(1.072)] v rarrow c (22430)
Richardson, Yarrow, et al., 1934, 2
k 3Piu 4ppi 118366.2 16 2344.37 67.29 17 0.99 30.074 1.462 18  [0.0185]  1.0547 k rarrow a 22271.0 4
Richardson, 1934; Cunningham and Dieke, 1950; Dieke, 1958
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
f 3Sigmau+ 4psigma (116705) [2143.6] 19   [27.0] 19     [1.11] f rarrow a 20526.0 19
Richardson, 1934; Dieke, 1958
o 3Sigmau+ (114234) 20 2399.1 91.0  [35]     [0.98] o rarrow a (18160)
Richardson, Yarrow, et al., 1934
l 3Piu 113825 21 2596.8 106.0  [36]     [0.96] l rarrow a 17846 4
Richardson, Yarrow, et al., 1934
j 3Deltag 3ddelta (113533) 2345.26 22 66.56 0.745 30.085 22 1.692  0.0190  1.0545 j lrarrow c 23 R 17633.0 24
Richardson, 1934; Dieke, 1958
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
i 3Pig 3dpi (113132) 2253.55 22 67.05 25  29.221 22 1.506  0.0176  1.0700 i-d 26 
Freund and Miller, 1974
           i rarrow e R 5384.81 27
Gloersen and Dieke, 1965
           i lrarrow c 23 R 17185.8 24
Richardson, 1934; Dieke, 1958
h 3Sigmag+ 3ssigma (112913) [2268.73] 28   [30.62] 28     1.045 1 h rarrow c 16990.8 29
Richardson, Yarrow, et al., 1934, 3; Dieke, 1958
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
g 3Sigmag+ 3dsigma 112854.4 2290.86 105.43 30 2.403 31      g rarrow e R 5116.6
Gloersen and Dieke, 1965
           g lrarrow c 23 16917.6 29
Richardson, 1934; Richardson, Yarrow, et al., 1934, 3; Dieke, 1958
d 3Piu 3ppi 112700.3 32 2371.58 33 66.27 0.88 30.364 33 34 1.545  [1.91]  1.0496 d rarrow a 35 R 16619.0 29
Dieke and Blue, 1935; Dieke, 1958
e 3Sigmau+ 3psigma 107774.7 2196.13 65.80 -0.433 27.30 1.515    1.107 e rarrow a R 11605.6
Richardson, 1934; Dieke, 1935
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
a 3Sigmag+ 2ssigma 95936.1 36 2664.83 71.65 37 0.92 34.216 1.671  [0.0216]  0.98879 a rarrow b 38 39 
           (a-X) 95076.4 36
c 3Piu 3ppi 95838.5 40 2466.89 63.51 0.552 31.07 41 42 1.425  [0.0195]  1.0376 (c-X) 94881.0 43
b 3Sigmau+2psigmaUnstable; lower state of the continuous spectrum of H2 (a rarrow b). Pot. function Kolos and Wolniewicz, 1965.
Several excited states above the ionization limit, established by electron impact studies and leading to two exited atoms or H + H+.
Continuous absorption above ~130000 cm-1. 44
v'=0 Rydberg series of rotational levels observed in low temperature absorption from X 1Sigmag+, v"=0, J"=0 and 1 and converging to:
RydbergN=2 of H2+: J=1 levels of nppi 1Piu+ (n=6,...,32, joining on to C, D, D', D")45; nu = 124591.5 46 - R/(n + 0.082)2. Similar series with v'=1,...,6 47. R(0) lines (para H2)
Herzberg, 1969; Takezawa, 1970, 2; missing citation
N=1 of H2+: J=1 levels of nppi 1Piu- (n=6,...,43, joining on to C, D, D', D")48; nu = 124476.0 46 - R/(n + 0.082)2. Similar series with v'=1,...,5. Q(1) lines (ortho H2)
Herzberg, 1969; Takezawa, 1970, 2; missing citation
N=1 of H2+: J=0 levels of npsigma 1Sigmau+ (n=5,...,19, joining on to B, B', B")48; nu = 124476.0 46 - R/(n + 0.203)2. Similar series with v'=1,2,3. P(1) lines (ortho H2)
Takezawa, 1970, 2; missing citation
N=0 of H2+: J=1 levels of npsigma 1Sigmau+ (n=5,...,40, joining on to B, B', B")45; nu = 124417.0 46 - R/(n + 0.203)2. Similar series with v'=1,...,6. 5 R(0) lines (para H2)
Herzberg, 1969; Takezawa, 1970, 2; missing citation
B bar 1Sigmau+State causing ion-pair formation after excitation of higher Rydberg states; also responsible for perturbations in B' 1Sigmau+. Correlates at small r with B" 1Sigmau+, forming a double-minimum state.
Dabrowski and Herzberg, 1974; Chupka, Dehmer, et al., 1975; Kolos, 1976
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
D" 1Piu 5ppi 121211.0 49 2319.92 49 63.041  30.76 50 51 1.45 50  (0.03)  1.043 D" larrow X R 120176.0 49
Monfils, 1965; Monfils, 1968
D' 1Piu 4ppi 118865.3 49 2329.97 49 63.140  29.89 52 51 1.11 52 -0.53 [0.025] 52  [(1.058)] D' larrow X R 117835.2 49
Namioka, 1964; Monfils, 1965; Monfils, 1968
S 1Deltag 4ddelta [119893] 53 3    [(28.8)] 54     [(1.078)] S rarrow B V 27510
Richardson, 1934; Dieke, 1958
O 1Sigma+ 4ssigma [(119870)] 55 3    [(32)]     [(1.02)] O rarrow B V (27487) 56
Richardson, 1934
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
R 1Pig 4dpi (118688) 57 [2142] 58   [(30)] 54     [(1.06)] (R rarrow C) (18488)
Richardson, 1934; Dieke, 1958
           R rarrow B V 27376 45
Richardson, 1934; Dieke, 1958
P 1Sigmag+ 4dsigma [119531] 59 3    [(30)] 54     [(1.06)] (P rarrow C) 18260 49
Richardson, 1934; Dieke, 1958
           P rarrow B V 27148 60
Richardson, 1934; Dieke, 1958
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
T 1Sigma+ [119512.6] 61 3    [(25.4)]     [(1.148)] T rarrow B V 27130.1
Richardson, 1934; Dieke, 1958
B" 1Sigmau+ 4psigma 117984.5 2197.5 68.136  26.68 62 63 1.19 62  [0.034]  [(1.1198)] B" larrow X R 116886.9 64
missing citation; Monfils, 1965; Monfils, 1968; missing citation
N 1Sigmag+ (116287) 65 [1983.3]   [(18.4)]     [(1.35)] N rarrow B R 24896.4
Richardson, 1934; Dieke, 1958
U (1Sigmag+) [116707.7] 65 66    [(18.8)]     [(1.33)] U rarrow B 67 R 24325.1
Richardson, 1934; Dieke, 1958
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
M 1Sigmag+ (114485) 65 [2176.0]   [(13)]     [(1.60)] M rarrow B R 23190.0 68
Richardson, 1934; Dieke, 1958
L 1Sigmag+ (114520) 65 [(1835)]   [(9.7)]     [(1.86)] L rarrow B R 23054.8
Richardson, 1934; Dieke, 1958
H 1Sigmag+ 3ssigma 113899 69 2538 124  [(29.5)]     [(1.065)] H rarrow C R 13866.6
Richardson, 1934; Dieke, 1958
           H rarrow B V 22754.1 70
Richardson, 1934; Dieke, 1958
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
D 1Piu 3ppi 113888.7 2359.91 68.816 71  30.296 72 73 63 1.42 72  0.0201 74  1.0508 D rarrow E R 13709.7
Richardson, 1937; Dieke, 1958
           D lrarrow X 75 R 112872.3 76
missing citation; Monfils, 1965; Monfils, 1968; missing citation
J 1Deltag 3ddelta (113550) 2341.15 77 63.23 77  30.081 77 1.718 77  0.0189 77  1.0546 J rarrow C 78 R 13435.6 79
Richardson, 1934; Dieke, 1958
           J rarrow B 78 V 22322.5 79
Richardson, 1934; Dieke, 1958
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
I 1Pig 3dpi (113142) 80 2259.15 77 78.41 77 80  29.259 77 81 1.584 77  0.0180 77  1.0693 I rarrow C 81 R 12982.5 82
Richardson, 1934; Dieke and Lewis, 1937; Dieke, 1958
           I rarrow B V 21869.5 82
Richardson, 1934; Dieke and Lewis, 1937; Dieke, 1958
G 1Sigmag+ 3dsigma 112834 83 2343.9 55.9 84  [(28.4)] 85     [(1.085)] G rarrow C 86 85 R 12722.2 87
Richardson, 1934; Dieke, 1958
           G rarrow B 86 V 21609.2 87
Richardson, 1934; Dieke, 1958
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
K (1Sigmag+) (112669) 88 [2232.59] 30  [10.8]     [1.76] K rarrow C R 12538.6
Richardson, 1934; Dieke, 1958
           K rarrow B R 21425.4
Richardson, 1934; Dieke, 1958
Q (1Pig) (113163) 89 [742]   [(16.3)]     1.43 Q rarrow B R 21151.1
Richardson, Yarrow, et al., 1934; Dieke, 1958
B' 1Sigmau+ 3psigma 111642.8 90 2039.52 83.406 91  26.705 92 2.781 93  [0.012] 94  1.1192 B' rarrow E,F 95 11311.5 96
Porto and Jannuzzi, 1963
           B' larrow X 97 R 110478.2
Namioka, 1964; Namioka, 1965; Monfils, 1965
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
F 1Sigmag+ 2psigma2 100911 98 99 [1199] 98  100   101    F rarrow B 102 R 103 
Dieke, 1949; Porto and Jannuzzi, 1963
E 1Sigmag+ 2ssigma 100082.3 98 104 2588.9 104 130.5 104  32.68 104 1.818 104  [0.0228] 104  1.0118 E rarrow B 102 V 8961.23
Dieke, 1936; Porto and Dieke, 1955; Dieke, 1958; Porto and Jannuzzi, 1963
C 1Piu 2ppi 100089.8 95 2443.77 69.524 105 106  31.3629 106 1.6647 107  0.0223 -0.00074 1.03279 C lrarrow X 108 109 R 99120.17 95
Dieke, 1938; Namioka, 1964, 2; Namioka, 1965; Dabrowski and Herzberg, 1974
B 1Sigmau+ 2psigma 91700.0 110 1358.09 20.888 111  20.0154 112 1.1845 113  0.01625 114  1.29282 B lrarrow X 115 116 117 R 90203.35
Herzberg and Howe, 1959; Wilkinson, 1968; Dabrowski and Herzberg, 1974
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
X 1Sigmag 1ssigma2 0 4401.213 121.336 118  60.8530 119 3.0622 120  0.0471 121  0.74144 122  
Herzberg, 1950; Fink, Wiggins, et al., 1965; Terhune and Peters, 1959; Foltz, Rank, et al., 1966; Brannon, Church, et al., 1968
Raman sp. 123
Stoicheff, 1957; Foltz, Rank, et al., 1966
Rotational 124 and nuclear rf magn. Reson.
Harrick and Ramsey, 1952; Barnes, Bray, et al., 1954; Kolsky, Phipps, et al., 1952; Harrick, Barnes, et al., 1953

Notes

1The Te values for the upper states of the triplet transitions are based on Te" for the lower state (a or c) and have been calculated assuming Y'00 ~ Y"00.
23Brarrowc, 3Crarrowc, 7ppirarrowa Richardson, 1934, Richardson, Yarrow, et al., 1934, 2.
3Only v=0 observed.
4Referred to the (non-existent) N=0 level in 3Pi states; the N=1 levels of c 3Pi (+ and -) lie 60.7 cm-1 above N=0.
5t and q are designated 3F and 3G, respectively, in Richardson, Yarrow, et al., 1934, 2, Richardson, Yarrow, et al., 1934.
6The states g 3Sigmag+(3dsigma), p 3Sigmag+(4dsigma), q 3Sigmag+(5dsigma), m 3Sigmau+(4fsigma) and t 3Sigmau+(5fsigma) are strongly affected by l-uncoupling. The N=1 levels lie below N=0 for v=0 and 1; meaningful B values cannot be given until the whole d and f complexes have been fully analyzed, see Ginter, 1967.
7Represents B0 and B1 of 3Pi- only; B2 = 26.26 Richardson, Yarrow, et al., 1934, B3 = 24.54 Richardson, Yarrow, et al., 1934.
83E of Richardson, Yarrow, et al., 1934.
9Refers to N'=0 which lies above N'=4 because of strong l-uncoupling.
10Constants refer to N=2; from v= 0,1,2.
11Because of strong l-uncoupling no meaningful B values can be given; see 6.
12Refers to the N=2 level of s 3Deltag- above the hypothetical level N=0 of c 3Piu; see 4.
13The constants refer to N=1 of r 3Pig-; nu00 is the energy above the hypothetical level N=0 of c(v=0), see 4.
14Anticrossings and microwave transitions. The energy difference between k 3Piu(v=1,N=3) and p 3Sigmag+(v=1,N=5) is +0.2785 cm-1. Fine structure parameters.
153A of Richardson, Yarrow, et al., 1934, 2; probably a doubly excited state. The possibility (1ssigma)(4fpi) mentioned by Richardson, Yarrow, et al., 1934, 2 and quoted in MOLSPEC 1 can be ruled out since it does not give rise to an even state.
16A0(ortho)= -0.00937 Freund, Miller, et al., 1973, Miller, Freund, et al., 1974, Miller and Freund, 1975, A0(para)= -0.00710 cm-1 Freund, Miller, et al., 1973, Miller, Freund, et al., 1974, Miller and Freund, 1975; also hyperfine structure investigated by these authors.
17omegaeye= +0.99 Cunningham and Dieke, 1950.
18From B0 and B1 of Pi- only Richardson, 1934.
19Calculated from the data in Richardson, 1934 and Dieke, 1958. DeltaG(1/2) and nu00 refer to actual N=0 level which is strongly perturbed.
203D of Richardson, Yarrow, et al., 1934. Probably a doubly excited state: (2psigma)(3dsigma).
213Y of Richardson, Yarrow, et al., 1934. Probably a doubly excited state: (2psigma)(3dpi).
22These constants [from Ginter, 1967] refer to the 3Pi- and 3Delta- components and are based on "Approximation 2" of Ginter, 1966 for the evaluation of the l-uncoupling. The observed levels are given by Dieke, 1958.
23Observed in absorption in flash discharges Herzberg, 1967.
24Lower component of N'=l (i 3Pi) or 2 (J 3Delta) relative to the (non-existent) N"=0 level of c 3Pi.
25Ab initio calculations Browne, 1965, Wright and Davidson, 1965 give a pronounced potential maximum near 2.5 Å for this state.
26Anticrossings and microwave transitions; i 3Pig(v=3,N=2) is 1.9244 cm-1 above d 3Pig(v=3,N=1).
27Refers to Pi-(N=1). Pi+(N=1) is at 5471.70 cm-1 above e 3Sigmau+(v=0,N=0). The rotational levels are very irregular, only partly on account of l-uncoupling.
28From Dieke, 1958. omegae = 2395.2 Richardson, Yarrow, et al., 1934, 3, omegaexe = 64.2 Richardson, Yarrow, et al., 1934, 3, B0 = 30.0 Richardson, Yarrow, et al., 1934, 3. According to Dieke, 1958 the v=0 levels may be spurious. If so, only v=1 remains with B1 = 28.72.
29Referred to the (non-existent) N=0 level in 3Pi states; the N=1 levels of c 3Pi (+ and -) lie 60.7 cm-1 above N=0.
30Calculated from the N=0 levels of Dieke, 1958.
31The states g 3Sigmag+ (3dsigma), p 3Sigmag+ (4dsigma), q 3Sigmag+ (5dsigma), m 3Sigmau+ (4fsigma) and t 3Sigmau+ (5fsigma) are strongly affected by l-uncoupling. The N=1 levels lie below N=0 for v=0 and 1; meaningful B values cannot be given until the whole d and f complexes have been fully analyzed, see Ginter, 1967.
32The fine structure in the N=1 levels of both ortho- and para-H2 has been observed in microwave-optical double resonance by Freund and Miller, 1973 who give Ae = 0.0281 Freund and Miller, 1973 as well as spin-spin coupling constants. For para-H2, v=0, N=1, the three component levels J=1,2, and 0 are at -0.01241, -0.00695, and +0.07197 cm-1, respectively. For ortho-H2 the hyperfine structure has also been studied.
33Constants refer to 3Pi-. 3Pi+ is strongly perturbed, i.e. the Lambda - type doubling is fairly large and irregular Dieke, 1935, 2.
34Breaking-off of P and R branches (3Pi+) above v'=3 on account of predissociation. Breaking-off of Q branches (3Pi-) for v'=7,8 above N=1 on account of preionization Beutler and Junger, 1936, 2.
35Lifetime tau=63 ns Cahill, 1969; see, however, Marechal, Jost, et al., 1972 who give tau= 31 ns Marechal, Jost, et al., 1972.
36The T0(nu00) value is derived from singlet-triplet anti-crossings in a magnetic field Miller and Freund, 1974, Jost and Lombardi, 1974 and corresponds to v=0, N=0. It agrees fairly well with 95073.2 obtained from the energy of a 3Sigmau+(v=0,N=0) below the ionization limit, 29344 ± 2 cm-1 Beutler and Junger, 1936, 2, combined with the new value of I.P.(H2). Dieke, 1958 gives T0 = 95226 without explanation; the most recent theoretical value is T0= 95077.3 Kolos, 1975. The Te value in the table takes account of Y00 in both upper (Y'00= 4.92) and lower state.
37omegaeye= +0.92. Precise ab initio potential function (including diagonal corrections) and predicted vibrational levels in Kolos and Wolniewicz, 1968. Except for a constant shift, the latter agree well with the observed levels Dieke, 1958.
38Lifetime tau(v=0,1) = 10.45 ns Smith and Chevalier, 1972, King, Read, et al., 1975.
39Reproduction in MOLSPEC 1, Fig.l2.
40A = -0.1249 cm-1 Jette, 1974, Jette and Miller, 1974. Te takes account of Y00 in both upper (Y'00= 4.18) and lower state.
41The Lambda-type doubling is quite small (~ 0.5 cm-1 for N=6); the constants refer to the average. The triplet splitting in N=2 of para-H2 has been fully resolved in molecular beam experiments of Lichten, 1960 yielding Deltanu(J=2-1) = 0.16438 Lichten, 1960, Deltanu(J=2-3) = 0.19674 cm-1 Lichten, 1960 with J=2 at the top. The hyperfine structure in N=1,J=2 of ortho-H2 is Deltanu(F=3-2) = 0.0236 Frey and Mizushima, 1962, Deltanu(F=2-1) = 0.0154 cm-1 Frey and Mizushima, 1962 as quoted by Frey and Mizushima, 1962. Foster and Richardson, 1953 give spin splittings for N = 1,2,3,4,5 without resolving J=N+l from J=N-1.
42The levels of c 3Piu+ are strongly predissociated by the b 3Sigmau+ state Herzberg, 1967; the levels of c 3Piu- are either very weakly affected by a forbidden predissociation to b 3Sigmau+ Lichten, 1962, Chiu, 1964 or decay radiatively (by magnetic dipole radiation) to the b 3Sigmau+ state as suggested by the lifetime measurements of Johnson, 1972, tau(v=0)= 1.02 ms Johnson, 1972 independent of spin component and isotope. Johnson, 1974 observed quenching of c 3Piu- in an electric field. The Stark effect is large (~ E+4 times greater than for the ground state) and has been studied experimentally by Kagann and English, 1976 and compared with the theoretical values of English and Albritton, 1975.
43This number, obtained from nu00(a-X) + nu00(e-a) + nu00(g-e) - nu00(g-c), is 87 cm-1 higher than given in MOLSPEC 1, a change made necessary by the work of Gloersen and Dieke, 1965. See also 36.
44Theoretical and experimental values for the ionization probability into the various vibrational levels of H2+ are given by Dunn, 1966, Villarejo, 1968, 2, Nicholls, 1968, Ford, Docken, et al., 1975 and Villarejo, 1968, Turner, 1968, respectively. The ionization cross section near the ionization limit has been studied at high resolution by Chupka and Berkowitz, 1968, Comes and Wellern, 1968. See also Backx, Wight, et al., 1976.
45For high n there is strong l-uncoupling and the two series of 1Sigmau+ and 1Piu+ levels of para-H2 should be called np0 and np2, respectively, corresponding to the fact that the first converges to N=0, the second to N=2 of H2+ There are strong systematic perturbations between the J=1 levels of these two series (because of l- uncoupling) so that the formulae as given do not represent the series very well. An accurate representation can be obtained by Fano's quantum defect theory; see Herzberg and Jungen, 1972. Levels of nppi, 1Piu+ above N=0 of H2+ are preionized resulting in asymmetrically broadened absorption lines with apparent emission wings.
46Limits of Rydberg series above v"=0, J"=0.
47 Chupka, Dehmer, et al., 1975 have observed Rydberg levels with v = 9,10,11 in the study of ion-pair formation.
48These two series of ortho levels are essentially unperturbed.
49Average of Pi+ and Pi-. nu00 referred to (N'=0).
50Refers to Pi-; Pi+ is perturbed; B0(Pi+) = 30.178, B1(Pi+) = 31.370.
51RKR potential function in Monfils, 1968, 2.
52Refers to Pi-; gammae = -0.53. Pi+ is perturbed, B0(Pi+) = 31.095, B1(Pi+) = 29.165.
534F of Dieke, 1958, 41chi of Richardson, 1934.
54The states P,R,S form a d complex with strong uncoupling. As a result the constants given have only limited meaning.
5541O of Richardson, 1934, not given by Dieke, 1958.
56From R(0) and P(1) according to the data of Richardson, 1934.
5741B of Richardson, 1934, 4E of Dieke, 1958.
58Refers to 1Pi-.
5941C of Richardson, 1934, 4D of Dieke, 1958.
60The J=1 level is observed at 27207.62 cm-1 above J=0, v=0 of B 1Sigmau+. The value given for J=0 is extrapolated and, because of the uncoupling, is rather uncertain.
6141K of Richardson, 1934, doubly excited state.
62Representing only B0 and B1. The Bv curve has a positive curvature for low v and a strong negative curvature for high v. Bv = 27.13 - 2.35(v+1/2) + 0.665(v+1/2)2 - 0.0729(v+1/2)3 Monfils, 1965.
63RKR potential function Monfils, 1968, 2. Ab initio potential function Kolos, 1976.
64Deperturbed value from Namioka, 1964. The observed value for J=0 [perturbed by B'(v=4)] is 116885.6 according to Namioka, 1964 and 116885.3 according to Monfils, 1965, while in the more recent paper Monfils, 1968 gives 116882.00.
65All these states are considered as doubly excited states by Dieke, 1958. They may well form one or two double-minimum states (similar to E, F) together with H 1Sigmag+.
66Only v=0.
67This is the lambda4142.8 progression of Richardson, 1934 as revised by Dieke, 1958.
68These values agree with Dieke, 1958; Richardson, 1934 gives 23057.22 and 23191.66 for L and M, respectively.
69310 of Richardson, 1934.
70From R(0) of the 0-0 band and F(1)-F(0) as given by Richardson, 1934. The basis for 22751.6 in Richardson, 1934 is not clear.
71omegaexe= +1.0274(v+1/2)3 - 0.04202(v+1/2)4; the vibrational constants Monfils, 1968 refer to the average of Pi+ and Pi-. See also 73.
72The rotational constants Namioka, 1964 represent only the levels v= 0, 1, 2 of Pi-. The Pi+ levels are strongly perturbed by the B' state which also causes the predissociation of 1Pi+ for v'geq 3; see 73. Monfils, 1965 gives for the deperturbed values: Bv(Pi+)= 32.51- 2.00(v+1/2) + 0.071(v+1/2)2 - 0.0040(v+1/2)3 ; Bv(Pi-)= 30.81 - 1.96(v+1/2) + 0.102(v+1/2)2 - 0.0053(v+1/2)3 .
73Strong predissociation for v'geq3; no bands with v'geq3 have ever been observed in emission. In absorption strongly broadened lines with apparent emission wings (Beutler- Fano shapes) in D 1Piu- larrow X 1Sigmag- Herzberg, 1971; line widths of 4 and 11.5 cm-1 for J=1 and 2, respectively, have been observed Comes and Schumpe, 1971 and accounted for by interaction with the continuum of B' 1Sigmau- Fiquet-Fayard and Gallais, 1971, Julienne, 1971, Fiquet-Fayard and Gallais, 1972. Widths for D 1Piu- larrow X 1Sigmag- (Q) lines are much smaller. Lyalpha fluorescence as a result of predissociation Comes and Wellern, 1968, Comes and Wenning, 1969, Mentall and Gentieu, 1970. Electric field induced component of predissociation Comes and Wenning, 1970.
74From Namioka, 1964; Monfils, 1965 gives Dv(Pi+) = 0.033+0.0010(v+1/2) Monfils, 1965, Dv(Pi-) =0.0283 - 0.0012(v+1/2) Monfils, 1965.
75RKR Franck-Condon factors Spindler, 1969. Absorption coefficients of DlarrowX bands Cook and Metzger, 1964. 0scillator strengths f00 = 0.00614 Lewis, 1974, f20 = 0.0109 Lewis, 1974.
76Average of Pi+ and Pi- extrapolated to J=0. The Lambda-type doubling for v=0, J=1 is 4.2 cm-1 with Pi+ above Pi-.
77These constants Ginter, 1967 refer to Pi- and Delta- and take into account the effects of l- uncoupling in the d-complex according to the formulae of Ginter, 1966. They cannot be used to derive energy levels without the use of these formulae. The observed levels are given in Dieke, 1958.
78The forbidden 1Deltag rarrow 1Sigmau- transition occurs because of strong uncoupling in the upper state. Only Q branches are observed in these bands.
79Refers to J=2 of Delta- at 10.8 cm-1 below J=2 of Delta+.
8031B of Richardson, 1934, 3E of Dieke, 1958. Mulliken, 1964 and Browne, 1965 predict a fairly high (0.4 eV) maximum in the potential function of this state.
81Zeeman effect studies Dieke, Cunningham, et al., 1953 yield g(v=0,J=1) = 0.498 Dieke, Cunningham, et al., 1953, g(v=0,J=2) = 0.412 Dieke, Cunningham, et al., 1953, etc.; lifetime tau(v=0,J=2) = 38 ns van der Linde and Dalby, 1972, see 85.
82Referred to J'=1 of I 1Pi-; J=1 of I 1Pi+ is 62.32 cm-1 higher.
8331C of Richardson, 1934, 3D of Dieke, 1958.
84No levels higher than v=3 have been observed which suggests that the dissociation limit is 12S + 22S,2P at 118377.6 cm-1. The constants represent only v=0,1,2.
85This value Richardson, 1934 does not represent the low rotational levels because of l-uncoupling, e.g. the J=1 level is below J=0. The actual levels are given in Dieke, 1958. Hyperfine structure for v=1,J=1; A = 1.0 ± 0.17 MHz Melieres-Marechal and Lombardi, 1974. Large Zeeman splittings corresponding to the strong l-uncoupling Dieke, Cunningham, et al., 1953, g(v=0,J=1) = 0.901 Dieke, Cunningham, et al., 1953, g(v=0,J=2) = 0.571 Dieke, Cunningham, et al., 1953, etc.; see also Freund and Miller, 1972. Lifetimes from Hanle effect observations van der Linde and Dalby, 1972; tau(v=0,J=1) = 27 ns van der Linde and Dalby, 1972, tau(v=0,J=2,3) = 39 ns van der Linde and Dalby, 1972.
86The GrarrowB system gives rise to the strongest lines in the visible region.
87Referred to J'=0 which, because of l-uncoupling, has an anomalous position.
8831K of Richardson, 1934, probably due to (2ssigma)2.
89Fragmentary, possibly (2psigma)(2ppi).
90Takes account of Y00 in both upper and lower state. Y'00 = 15.3 cm-1 is rather uncertain and depends strongly on the number of levels included. See 93.
91omegaexe= +3.533(v+1/2)3 - 0.93750(v+1/2)4; these are the constants of Namioka, 1964 [except Te which is taken from Dabrowski and Herzberg, 1974], they apply only to v=0,...,4. Monfils, 1968 gives a very different set of constants based on seven levels v=0,...,6. The DeltaG curve (in H2, HD, and D2) has a characteristic tail which makes representation of the higher vibrational levels by a conventional formula meaningless Namioka, 1964, Dabrowski and Herzberg, 1974.
92RKR potential functions Namioka, 1965, Monfils, 1968, 2. A very slight maximum of the potential function at 2.9 Angstroms has been predicted by Ford, Browne, et al., 1975 but not confirmed in the calculations of Kolos, 1976; see also Wolniewicz, 1975. The experimental data, while suggesting an anomalous form of the potential function, do not indicate a maximum Dabrowski and Herzberg, 1974.
93av= +0.540(v+1/2)2 - 0.0917(v+1/2)3; these constants Namioka, 1964 represent only the first five (deperturbed) Bv values. If only three levels are used Bv= 26.371- 1.9000(v+1/2)-0.0050(v+1/2)2 leading to a very different Y00 value (3.6) from the one used here (see 90).
94The higher Dv values are quite irregular.
95The Te values for B and C include the effects of Y00 on the zero point energies in both upper and lower states; Y'00(B) = 8.7, Y'00(C) = 5.0 cm-1. On the other hand, the Te value of C 1Piu and nu00(C-X) exclude the term - BLambda2 in the energy formula, a term that is usually included to form part of the effective potential energy. With this inclusion and disregarding Y00 Namioka, 1965 gives Te = 100063.42 and nu00 = 99090.35 on the basis of older data for v=0...4 and his own precise data for v=5....13.
96From the 0-1 band of Porto and Jannuzzi, 1963; from T0(B')-T0(E) one obtains 11313.62.
97RKR Franck-Condon factors Spindler, 1969. Oscillator strengths f10 = 0.0028 Lewis, 1974, f30 = 0.0048 Lewis, 1974.
98Because of strong interaction the two states E [21X of Richardson, 1934, 2A of Dieke, 1958] and F, in zero approximation lssigma2ssigma and (2psigma)2, form a single state with two minima as first recognized by Davidson, 1961. The most detailed calculation of the potential function and the energy levels is that of Kolos and Wolniewicz, 1969 whose numbering and DeltaG(1/2) value for the F 1Sigmag- component has been adopted in the table. According to Kolos and Wolniewicz, 1969 nu00(F-B) would be at 9146.8 cm-1 but v=0,1,2,3 of F have not been observed. The observed v=4 level lies just below the potential maximum.
99From the observed nu40 and the energy of v=4 above the (outer) minimum as calculated by Kolos and Wolniewicz, 1969.
100B4 = 6.24 129
101R4=2.315 129
102Franck-Condon factors Lin, 1974. Electronic transition moment Wolniewicz, 1969.
103nu40 =13635.1
104These numbers represent only the lower vibrational levels near the inner minimum. Owing to the interaction of E and F (see 98) higher DeltaG(v+1/2), Bv, Dv values are irregular.
105omegaexe= +0.73l2(v+1/2)3 - 0.04l5(v+1/2)4. These constants refer to the (unperturbed) Pi- component and are based on an 8-level fit to the data of Dabrowski and Herzberg, 1974 [v=0-4] and Namioka, 1964, 2 [v=5-7]. Somewhat different constants are given by Namioka, 1965. Note, that the Te values in Dieke, 1958 are too low by 8.4 cm-1 Namioka, 1965. The constants of Monfils, 1968 are affected by not recognizing this error.
106Theoretical work King and Van Vleck, 1939, Mulliken, 1960, Kolos and Wolniewicz, 1965, Rothenberg and Davidson, 1966, Kolos, 1967 has predicted, and the analysis of the spectrum Namioka, 1964, Dabrowski and Herzberg, 1974 has confirmed, that the potential curve of C 1Piu has a van der Waals maximum of ~ 105 cm-1 above the asymptote near r=4.8 Angstroms. ab initio potential function (without diagonal corrections) and predicted vibrational levels Kolos and Wolniewicz, 1968. RKR potential functions Namioka, 1965 Monfils, 1968, 2; see, however, Julienne, 1973.
107alphav= +0.0296(v+1/2)2 - 0.00296(v+1/2)3. These constants refer to the Pi- component (Pi+ is strongly perturbed by B 1Sigmau-) and are from an 8-level least- squares fit of the data of Dabrowski and Herzberg, 1974 [v = 0-4] and Namioka, 1964, 2 [v=5-7]. Somewhat discordant Bv values for both Pi- and Pi+ (the latter after deperturbation) are given by Namioka, 1964, 2, Monfils, 1965, Dabrowski and Herzberg, 1974. The Lambda-type doubling for v=0, J-l is 1.17 cm-1; for other v, J as well as theoretical values see Julienne, 1973, Ford, 1974.
108Lifetime tau(v=0,1,2,3) = 0.6 ns Hesser, 1968.
109RKR Franck-Condon factors calculated by missing citation,89 and "measured" by Geiger and Schmoranzer, 1969, Schmoranzer and Geiger, 1973, Fabian and Lewis, 1974 who have also determined the dependence of the transition moment on r. Ab initio calculation of the latter by Wolniewicz, 1969. Theoretical transition probabilities and f values Wolniewicz, 1969, Allison and Dalgarno, 1970, Allison and Dalgarno, 1970, 2, Dalgarno and Stephens, 1970, experimental values Hesser, 1968, Fabian and Lewis, 1974, Lewis, 1974: f10 = 0.059, f20 = 0.060, f30 = 0.044,... Calculated transitions to the continuum of X 1Sigmag- Stephens and Dalgarno, 1972. Selective enhancements of v=0 and 2 of C 1Piu in Ar-H2 mixtures have been studied by Takezawa, Innes, et al., 1966; similar enhancements have also been observed in Kr-H2 mixtures. For stimulated emission in the Q(1) and P(3) lines of the 1-4, 2-5, 2-6, 3-7 Werner bands see Hodson and Dreyfus, 1972, Waynant, 1972.
110The Te values for B and C include the effects of Y00 on the zero point energies in both upper and lower states; Y'00(B) = 8.7, Y'00(C) = 5.0 cm-1. On the other hand, the Te value of C 1Piu and nu00(C-X) exclude the term - BLambda2 in the energy formula, a term that is usually included to form part of the effective potential energy. With this inclusion and disregarding Y00 Namioka, 1965 gives Te = 100063.42 and nu00 = 99090.35 on the basis of older data for v=0...4 and his own precise data for v=5....13.
111omegaexe= +0.7196(v+1/2)3 - 0.0598(v+1/2)4 +0.002l6(v+1/2)5, Y00 = 8.7; from a least squares fit Dabrowski and Herzberg, 1974 to the first eight levels as given by Herzberg and Howe, 1959. Wilkinson, 1968 gives slightly different constants based on the first five levels only. Monfils, 1968 and Namioka, 1964, 2 have observed levels up to v= 35 and 37, respectively, very close to the dissociation limit at 118377.6 cm-1 Herzberg, 1970. The dissociation energy of the B 1Sigmau- state is 28174.2 cm-1.
112RKR potential functions Tobias and Vanderslice, 1961, Namioka, 1965,$ 72, Spindler, 1969; see also Stwalley, 1973. Precise ab initio potential function (including diagonal corrections) and predicted vibrational levels Kolos and Wolniewicz, 1968, Kolos and Wolniewicz, 1975.
113alphav= +0.1214(v+1/2)2 - 0.0117(v+1/2)3 + 0.00046(v+1/2)4, from a least squares fit Dabrowski and Herzberg, 1974 to the first eight levels. Wilkinson, 1968 gives slightly different constants based on the first five levels only. For vgeq8 there are strong rotational perturbations caused by interaction with C 1Piu. Only after deperturbation can meaningful Bv values for these levels be obtained [see Dabrowski and Herzberg, 1974]. For a theoretical discussion of the intensities in the perturbed region see Ford, 1974.
114Dv= -2.165E-3(v+1/2) + 2.289E-4(v+1/2)2 - 1.185E-5(v+1/2)3. For individual Bv and Dv values see Herzberg and Howe, 1959, Namioka, 1964, 2, Dabrowski and Herzberg, 1974.
115Lifetime tau(v=3...7) = 0.8 ns Hesser, 1968; tau(v=8...11) = 1.0 ns Smith and Chevalier, 1972.
116Franck-Condon factors from RKR potentials Halmann and Laulicht, 1966, Spindler, 1969; from ab initio potential functions Dalgarno and Allison, 1968, Allison and Dalgarno, 1970, Allison and Dalgarno, 1970, 2, including theoretical oscillator strengths; see also Lin, 1975. J dependence of Franck-Condon factors and transition probabilities Villarejo, Stockbauer, et al., 1969, Wolniewicz, 1969, Becker and Fink, 1971. Experimental Franck-Condon factors and oscillator strengths Geiger and Topschowsky, 1966, Haddad, Lokan, et al., 1968, Hesser, Brooks, et al., 1968, Geiger and Schmoranzer, 1969, Fabian and Lewis, 1974, Lewis, 1974, Schmoranzer, 1975; Sigmafv'0 = 0.29. Variation of transition moment with r Hesser, Brooks, et al., 1968, Geiger and Schmoranzer, 1969, Schmoranzer, 1975 and, ab initio, Dalgarno and Allison, 1968, Wolniewicz, 1969. Selective enhancements of v=3 and 10 of B 1Sigmau- in an Ar-H2 mixture, first observed by Lyman, have recently been studied by Takezawa, Innes, et al., 1966; similar enhancements were also observed in Kr-H2 mixtures. Stimulated emission in the P branches of the 3-10, 4-11, 5-12, 6-13, 7-13 Lyman bands Hodgson, 1970, Waynant, Shipman, et al., 1970.
117A continuous spectrum corresponding to transitions to the continuum of X 1Sigmag- has been observed Dalgarno, Herzberg, et al., 1970 and the intensity distribution found to be in agreement with calculations. Dalgarno and Stephens, 1970, Stephens and Dalgarno, 1972 have calculated transition probabilities and the fractions that go to the continuum for v' = 0.... 36. Allison and Dalgarno, 1969 calculated the continuous spectrum corresponding to absorption from the ground state to the continuum of B 1sigmau-.
118omegaexe= +0.8129(v+1/2)3; these constants Foltz, Rank, et al., 1966 represent only the levels v=0,1,2,3. Herzberg and Howe, 1959 has less accurate constants representing higher G(v) values. "True" omegae= 4403.2 Fink, Wiggins, et al., 1965 (including Dunham corrections) Fink, Wiggins, et al., 1965. The zero-point energy (Y00 = 8.93 included) is 2179.27 cm-1. Herzberg and Monfils, 1960.
119RKR potential functions Tobias and Vanderslice, 1961, Weissman, Vanderslice, et al., 1963, Ginter and Battino, 1965, see also Zhirnov and Vasilevskii, 1970; ab initio potential functions Kolos and Wolniewicz, 1974, Kolos and Wolniewicz, 1975, 2. Rotational and vibrational levels calculated from the latter are given in Kolos and Wolniewicz, 1975, 2; see also Waech and Bernstein, 1967, Kolos and Wolniewicz, 1968, 2. Waech and Bernstein, 1967 include some of the quasi-bound levels above the dissociation limit [see also Allison, 1969]; for their experimental observation see Herzberg and Howe, 1959, Herzberg and Mckenzie, 1979. Recent comparisons between ab initio calculated and observed energy levels Bunker, 1972, Orlikowski and Wolniewicz, 1974, Dabrowski and Herzberg, 1976, Bishop and Shih, 1976.
120alphav= +0.0577(v+1/2)2 - 0.0051(v+1/2)3; these constants Foltz, Rank, et al., 1966 represent only B0...3 which are the best known Bv values. Brannon, Church, et al., 1968 from the field-induced spectrum give a very slightly different B0 (59.3343 versus 59.3362); see also Buijs and Gush, 1971. The formula Bv= 60.8635 - 3.07638(v+1/2) + 0.06017(v+1/2)2 - 0.0048l(v+1/2)3 (vleq8) of Herzberg and Howe, 1959 holds up to v=8. Higher Bv values Herzberg and Howe, 1959 require higher and higher terms in the formula. All the constants given are Y01,...Y31 values; Fink, Wiggins, et al., 1965 have introduced Dunham corrections and give the "true" Be = 60.8679 Fink, Wiggins, et al., 1965. According to Ramsey, 1952 the hyperfine levels F=1 and 2 for J=1,v=0 are 1.823E-5 and 2.005E-5 cm-1 below the F=0 component.
121Dv= -0.00274(v+1/2) + 0.00040(v+1/2)2; Hv = [4.9-0.5(v+1/2)]E-5 Fink, Wiggins, et al., 1965; see also Foltz, Rank, et al., 1966.
122Quadrupole 130 and field-induced sp..131
123Raman cross sections Harney, Randolph, et al., 1975.
124Rotational g factor gJ = 0.88291.
125This is an upper limit (36118.3 ± 0.5 cm-1), the lower limit being 4.4779 eV. According to Herzberg, 1970 the true value is probably close to the upper limit; see also Stwalley, 1970 who gives D00 = 36118.6 cm-1 Stwalley, 1970 on the basis of a reassignment of the last vibrational levels of the B state. The most recent theoretical value of Kolos and Wolniewicz, 1968, 2 - including a small non-adiabatic correction of Bunker, 1979 - is D00= 36117.9 cm-1 Kolos and Wolniewicz, 1968, 2, Bunker, 1979. An earlier independent calculation Hunter, 1966 (not including the non-adiabatic correction) gave D00= 36118.1 cm-1 Hunter, 1966.
126From the limit of the npsigma, 1Sigmau+ Rydberg series (124417.2 cm-1) taking account of perturbations and pressure shift of high n lines Herzberg and Jungen, 1972. The earlier value of Takezawa, 1970, 2 was higher by 1.2 cm-1 because it was not corrected for pressure shift. The latest theoretical (ab initio) value Jeziorski and Kolos, 1969 including relativistic, Lamb shift, and non-adiabatic corrections is 15.42590 eV; see Herzberg and Jungen, 1972.
127The two J=2 levels are observed at 27631.3 and 27732.9 cm-1 above J=0, v=0 of B 1Sigmau+ Dieke, 1958. The nu00 value given is an extrapolated average for J=0 and, because of the uncoupling, is rather uncertain.
128The two J=1 levels are observed at 27385.8 and 27487.1 cm-1 above J=0, v=0 of B 1Sigmau+ Dieke, 1958. The nu00 value given is an extrapolated average for J=0 and, because of the uncoupling, is rather uncertain.
129Vibrational numbering of Kolos and Wolniewicz, 1969. See 98.
130 Fink, Wiggins, et al., 1965 give absolute intensity measurements of the quadrupole rotation-vibration spectrum (1-0, 2-0, 3-0) as well as corrections for pressure shifts; see also Margolis, 1973, McKellar, 1974, Chackerian and Giver, 1975. Dependence of quadrupole moment on r Kolos and Wolniewicz, 1965. Predicted intensities in the rotation-vibration spectrum James, 1969, in the rotation spectrum Dalgarno and Wright, 1972. Predicted lifetimes of rotation-vibration levels Black and Dalgarno, 1976, e.g. tau(v=1,J=1)= 1.17E+6 s Black and Dalgarno, 1976.
131The rotation and rotation-vibration spectrum has been observed in pressure- induced absorption, see the review by Welsh, 1972.

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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Notes

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