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Gas phase thermochemistry data

Go To: Top, Constants of diatomic molecules, 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
Deltafgas138.49kJ/molReviewChase, 1998Data last reviewed in June, 1977
Quantity Value Units Method Reference Comment
gas,1 bar201.49J/mol*KReviewChase, 1998Data last reviewed in June, 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. - 1300.1300. - 6000.
A 29.4343135.82496
B 0.8514441.351605
C 7.987549-0.221301
D -3.8420300.018990
E 0.199828-2.556379
F 130.2856122.6866
G 237.6596238.6236
H 138.4900138.4900
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1977 Data last reviewed in June, 1977

Constants of diatomic molecules

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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: Klaus P. Huber and Gerhard H. Herzberg

Data collected through July, 1977

Symbols used in the table of constants
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 32SD
H 2Delta           H larrow X 80858 1
Morrow, 1966
G 2Delta     [4.96]     [1.339] G larrow X 79319.8 1
Morrow, 1966
F 2Delta     [4.74]     [1.370] F larrow X 76717.4 1
Morrow, 1966
E 2Sigma     [4.739]   [1.35E-4]  [1.3702] E larrow X 71327.7 1
missing citation
D 2Delta     [4.745]   [0.70E-4]  [1.3693] D larrow X 71205.39 1
missing citation
C 2Delta     [4.693]     [1.3769] C larrow X 63872.40 1
Morrow, 1966
B 2Sigma 59581 2 [1859.16] Z (29.3) 3  4.532 0.105  [1.35E-4]  1.4011 B larrow X R 59566.39 Z
missing citation
A 2Sigma+ 31039 1417.0 Z 48.85  4.392 4 0.172 -0.005 1.76E-4 1.0E-5 1.4233 A lrarrow X 5 R 30769.49 Z
Ramsay, 1952; missing citation; missing citation
X 2Pii 0 6 [1885.5] Z (30.9) 7  [4.9003] 8 0.100  [1.35E-4]  1.3406 9  
Acquista and Schoen, 1970
Hf Lambda-doubling sp. 10
Meerts and Dymanus, 1975
ESR sp.
McDonald, 1963


1The v00 values refer to the zero-point of the Hill-Van Vleck expression for the lower state and are exclusive of the J independent terms -BLambda2 in the upper states, contrary to definitions normally adopted in these tables. Only the X 2Pi3/2 subbands have been observed.
2Large electronic isotope shift.
3From isotope shifts.
4Spin splitting constant gamma0 = +0.163. The lines of the 2-0 absorption band are diffuse.
5Observed in absorption (flash photolysis of H2S and D2S) by Ramsay, 1952, Johns and Ramsay, 1961, in matrix absorption by Acquista and Schoen, 1970, and in emission by Leach, 1950, Pathak and Palmer, 1969. Franck-Condon factors Nicholls, Fraser, et al., 1960.
6A0 = -376.75 Ramsay, 1952. Taking into account higher order corrections Veseth, 1971 derives A0 = -378.32 Veseth, 1971 (and B0 = 4.899, D0 = 1.3E-4).
7Estimates by Ramsay, 1952 and Pathak and Palmer, 1969.
8Lambda-doubling and hfs parameters Meerts and Dymanus, 1975.
9Vibration sp. 18
10muel(v=0) = 0.7571 D Meerts and Dymanus, 1975.
11From an extrapolation of the vibrational levels of A 2Sigma+ to the limit 1D + 2S Johns and Ramsay, 1961; consistent with the observed predissociation in A 2Sigma+. Photoionization mass-spectrometry of H2S Dibeler and Liston, 1968 gives D00C(S1H) = 3.67 eV (recalculated using updated auxilliary data). See also Meyer and Rosmus, 1975.
12Both D00 and I.P. refer to the lowest existing molecular level, in agreement with definitions but contrary to the values given by Johns and Ramsay, 1961 and Morrow, 1966, respectively, which refer to the zero-point of the Hill-Van Vleck expression for the ground state.
13Extrapolation of a short Rydberg series Morrow, 1966.
14Spin-splitting constant gamma0 = +0.313.
15The rotational lines of bands having v'geq1 are increasingly diffuse.
16A0 = -376.96 Ramsay, 1952. On the basis of certain higher order corrections Veseth, 1971 gives A0 = -378.53 Veseth, 1971 (and B0 = 9.465, D0 = 4.7E-4).
17From the constants for SD Pathak and Palmer, 1969.
18In argon matrices at 20.4 K.
19Molecular beam electric resonance study. The strongest Lambda-doubling transitions in 2Pi3/2, J=3/2 occur at 111.4862 (F=1-1) and 111.5452 MHz (F=2-2), in J=5/2 at 442.4781(F=2-2) and 442.6277 MHz (F=3-3); these observations supersede earlier predictions Radford and Linzer, 1963, Brown and Thistlethwaite, 1972, Tanimoto and Uehara, 1973 from EPR measurements.
20muel(v=0) = 0.7580 D Meerts and Dymanus, 1974, Meerts and Dymanus, 1975. Stark effect in EPR spectrum Carrington, Levy, et al., 1967, Byfleet, Carrington, et al., 1971 yields the less accurate value 0.62 D. Predicted dipole moment function Meyer and Rosmus, 1975. Theoretical charge distributions Cade, Bader, et al., 1969.
21For the EPR spectrum of 33SH and 33S hf interaction see Miller, 1971.


Go To: Top, Gas phase thermochemistry data, Constants of diatomic molecules, NIST Free Links, Notes

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

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Morrow, 1966
Morrow, B.A., The absorption spectrum of SH and SD in the vacuum ultraviolet, Can. J. Phys., 1966, 44, 2447. [all data]

Ramsay, 1952
Ramsay, D.A., Absorption spectra of SH and SD produced by flash photolysis of H2S and D2S, J. Chem. Phys., 1952, 20, 1920. [all data]

Acquista and Schoen, 1970
Acquista, N.; Schoen, L.J., Matrix isolation spectrum of the SH radical, J. Chem. Phys., 1970, 53, 1290. [all data]

Meerts and Dymanus, 1975
Meerts, W.L.; Dymanus, A., A molecular beam electric resonance study of the hyperfine «LAMBDA» doubling spectrum of OH, OD, SH, and SD, Can. J. Phys., 1975, 53, 2123. [all data]

McDonald, 1963
McDonald, C.C., EPR spectra of SH, SD, and SO radicals in the gaseous state, J. Chem. Phys., 1963, 39, 2587. [all data]

Johns and Ramsay, 1961
Johns, J.W.C.; Ramsay, D.A., The absorption spectrum and dissociation energy of SH, Can. J. Phys., 1961, 39, 210. [all data]

Leach, 1950
Leach, M.S., Sur les spectres d'emission de l'hydrogene sulfure excites par chocs electroniques. Spectre d'emission du radical SH, Compt. Rend., 1950, 230, 2181. [all data]

Pathak and Palmer, 1969
Pathak, C.M.; Palmer, H.B., Chemical excitation of the A2«SIGMA»+-X2«PI» system of SH and SD, J. Mol. Spectrosc., 1969, 32, 157. [all data]

Nicholls, Fraser, et al., 1960
Nicholls, R.W.; Fraser, P.A.; Jarmain, W.R.; McEachran, R.P., Vibrational transition probabilities of diatomic molecules: collected results. IV. BeO, BO, CH+, CO, NO, SH, O2, O2+, Astrophys. J., 1960, 131, 399. [all data]

Veseth, 1971
Veseth, L., Corrections to the spin-orbit splitting in 2«PI» states of diatomic molecules, J. Mol. Spectrosc., 1971, 38, 228. [all data]

Dibeler and Liston, 1968
Dibeler, V.H.; Liston, S.K., Mass-spectrometric study of photoionization. XI.Hydrogen sulfide and sulfur dioxide, J. Chem. Phys., 1968, 49, 482. [all data]

Meyer and Rosmus, 1975
Meyer, W.; Rosmus, P., PNO-Cl and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides, J. Chem. Phys., 1975, 63, 2356. [all data]

Radford and Linzer, 1963
Radford, H.E.; Linzer, M., Radio spectrum of SH, Phys. Rev. Lett., 1963, 10, 443. [all data]

Brown and Thistlethwaite, 1972
Brown, J.M.; Thistlethwaite, P.J., A measurment of the «lambda»-doubling transition frequencies for SH in its second rotational level, Mol. Phys., 1972, 23, 635. [all data]

Tanimoto and Uehara, 1973
Tanimoto, M.; Uehara, H., Proton hyperfine interactions in the gas-phase E.P.R. spectra of SH (2«PI»3/2) in two lowest rotational levels, Mol. Phys., 1973, 25, 1193. [all data]

Meerts and Dymanus, 1974
Meerts, W.L.; Dymanus, A., The hyperfine «LAMBDA»-doubling spectrum of sulfur hydride in the 2«PI»3/2 state, Astrophys. J., 1974, 187, 45. [all data]

Carrington, Levy, et al., 1967
Carrington, A.; Levy, D.H.; Miller, T.A., Stark effect in gas-phase electron resonance. The dipole moments of ClO, BrO, SH, and 1«DELTA»SO, J. Chem. Phys., 1967, 47, 3801. [all data]

Byfleet, Carrington, et al., 1971
Byfleet, C.R.; Carrington, A.; Russell, D.K., Electric dipole moments of open-shell diatomic molecules, Mol. Phys., 1971, 20, 271. [all data]

Cade, Bader, et al., 1969
Cade, P.E.; Bader, R.F.W.; Henneker, W.H.; Keaveny, I., Molecular charge distributions and chemical binding. IV. The second-row diatomic hydrides AH, J. Chem. Phys., 1969, 50, 5313. [all data]

Miller, 1971
Miller, T.A., Sulfur-33 hyperfine interactions in the gas-phase electron resonance spectra of 2«PI» SH and 1«DELTA» SO, J. Chem. Phys., 1971, 54, 1658. [all data]


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