Deuterium oxide

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Gas phase thermochemistry 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.

Quantity Value Units Method Reference Comment
Δfgas-249.20kJ/molReviewChase, 1998Data last reviewed in June, 1977
Quantity Value Units Method Reference Comment
gas,1 bar198.34J/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. to 1400.1400. to 6000.
A 28.2551050.44816
B 15.311894.579848
C 5.482086-0.742861
D -3.7443210.046434
E 0.093623-10.48134
F -258.0336-284.0928
G 228.2882235.7776
H -249.2032-249.2032
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1977 Data last reviewed in June, 1977

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Ion clustering data, 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:
B - John E. Bartmess
M - 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. 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.

Individual Reactions

DO- + Deuterium cation = Deuterium oxide

By formula: DO- + D+ = D2O

Quantity Value Units Method Reference Comment
Δr1636.61 ± 0.25kJ/molD-EASchulz, Mead, et al., 1982gas phase; Given: 1.822549(37) eV. Derived acidity is for DOH -> DO- + H+; B
Δr1642.6 ± 0.42kJ/molD-EASchulz, Mead, et al., 1982gas phase; For D2O -> DO- + D+. BDE: 120.96±0.05 Qian, Song, et al., 2002 ΔSacid: 23.2; B
Quantity Value Units Method Reference Comment
Δr1610.2 ± 0.67kJ/molH-TSSchulz, Mead, et al., 1982gas phase; Given: 1.822549(37) eV. Derived acidity is for DOH -> DO- + H+; B
Δr1613.4 ± 0.42kJ/molH-TSSchulz, Mead, et al., 1982gas phase; For D2O -> DO- + D+. BDE: 120.96±0.05 Qian, Song, et al., 2002 ΔSacid: 23.2; B

Fluorine anion + Deuterium oxide = (Fluorine anion • Deuterium oxide)

By formula: F- + D2O = (F- • D2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr96.2 ± 8.4kJ/molIMRELarson and McMahon, 1988gas phase; Anchored to Arshadi, Yamdagni, et al., 1970: HOH..F- + DOD <=> DOD..F- + HOH, Keq=0.66; B
Quantity Value Units Method Reference Comment
Δr74.5 ± 8.4kJ/molIMRELarson and McMahon, 1988gas phase; Anchored to Arshadi, Yamdagni, et al., 1970: HOH..F- + DOD <=> DOD..F- + HOH, Keq=0.66; B,M

DO- + Deuterium oxide = (DO- • Deuterium oxide)

By formula: DO- + D2O = (DO- • D2O)

Quantity Value Units Method Reference Comment
Δr112.1 ± 2.9kJ/molTDAsMeot-ner and Sieck, 1986gas phase; B
Δr94.1 ± 8.4kJ/molTDAsArshadi and Kebarle, 1970gas phase; B
Quantity Value Units Method Reference Comment
Δr84.1 ± 4.6kJ/molTDAsMeot-ner and Sieck, 1986gas phase; B
Δr70.7 ± 8.4kJ/molTDAsArshadi and Kebarle, 1970gas phase; B

Chlorine anion + Deuterium oxide = (Chlorine anion • Deuterium oxide)

By formula: Cl- + D2O = (Cl- • D2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr61.50 ± 0.84kJ/molIMRELarson and McMahon, 1988gas phase; Anchored to Keesee and Castleman, 19802: HOH..Cl- + DOD <=> DOD..Cl- + HOH, Keq=0.77; B

Hydroxyl anion + Deuterium oxide = (Hydroxyl anion • Deuterium oxide)

By formula: HO- + D2O = (HO- • D2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr112.kJ/molPHPMSMeot-ner and Sieck, 1986gas phase; OD-, D2O; M
Quantity Value Units Method Reference Comment
Δr92.9J/mol*KPHPMSMeot-ner and Sieck, 1986gas phase; OD-, D2O; M

(DO- • 2Deuterium oxide) + Deuterium oxide = (DO- • 3Deuterium oxide)

By formula: (DO- • 2D2O) + D2O = (DO- • 3D2O)

Quantity Value Units Method Reference Comment
Δr63.2 ± 4.2kJ/molTDAsArshadi and Kebarle, 1970gas phase; B
Quantity Value Units Method Reference Comment
Δr32.2kJ/molTDAsArshadi and Kebarle, 1970gas phase; B

(DO- • 3Deuterium oxide) + Deuterium oxide = (DO- • 4Deuterium oxide)

By formula: (DO- • 3D2O) + D2O = (DO- • 4D2O)

Quantity Value Units Method Reference Comment
Δr59.4 ± 4.2kJ/molTDAsArshadi and Kebarle, 1970gas phase; B
Quantity Value Units Method Reference Comment
Δr23.0kJ/molTDAsArshadi and Kebarle, 1970gas phase; B

(DO- • 4Deuterium oxide) + Deuterium oxide = (DO- • 5Deuterium oxide)

By formula: (DO- • 4D2O) + D2O = (DO- • 5D2O)

Quantity Value Units Method Reference Comment
Δr59.0 ± 4.2kJ/molTDAsArshadi and Kebarle, 1970gas phase; B
Quantity Value Units Method Reference Comment
Δr17.6kJ/molTDAsArshadi and Kebarle, 1970gas phase; B

(DO- • Deuterium oxide) + Deuterium oxide = (DO- • 2Deuterium oxide)

By formula: (DO- • D2O) + D2O = (DO- • 2D2O)

Quantity Value Units Method Reference Comment
Δr68.6 ± 4.2kJ/molTDAsArshadi and Kebarle, 1970gas phase; B
Quantity Value Units Method Reference Comment
Δr44.77kJ/molTDAsArshadi and Kebarle, 1970gas phase; B

O- + Deuterium oxide = D2O2-

By formula: O- + D2O = D2O2-

Quantity Value Units Method Reference Comment
Δr101. ± 7.5kJ/molPDisDeyerl, Clements, et al., 2001gas phase; B

D2O2- + 2Deuterium oxide = D4O3-

By formula: D2O2- + 2D2O = D4O3-

Quantity Value Units Method Reference Comment
Δr78.2 ± 7.5kJ/molLPESClements, Luong, et al., 2001gas phase; B

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Ion clustering data, 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:
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

Ionization energy determinations

IE (eV) Method Reference Comment
12.6395 ± 0.0003PEReutt, Wang, et al., 1986LBLHLM
12.65 ± 0.03EILefaivre and Marmet, 1978LLK
12.637SGurtler, Saile, et al., 1977LLK
12.639PEBotter and Carlier, 1977LLK
12.637PEDixon, Duxbury, et al., 1976LLK
12.633 ± 0.001PEKarlsson, Mattson, et al., 1975LLK
12.633 ± 0.001PEBergmark, Karlsson, et al., 1974LLK
12.636 ± 0.006SKatayama, Huffman, et al., 1973LLK
12.633PEAsbrink and Rabalais, 1971LLK
12.62 ± 0.01PEBrundle and Turner, 1968RDSH
13.7PEBrundle and Turner, 1968RDSH
17.26PEBrundle and Turner, 1968RDSH
12.637 ± 0.005PIBrehm, 1966RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
D+18.75 ± 0.05ODPEEland, 1974LLK
D+18.7 ± 0.05OD(X2P)EIAppell and Durup, 1973LLK
OD+18.219 ± 0.008DPIMcCulloh, 1976LLK
OD+18.19 ± 0.03DPEEland, 1974LLK
O+29.3 ± 0.32D?EICottin, 1959RDSH

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, 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:
B - John E. Bartmess
M - 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

Chlorine anion + Deuterium oxide = (Chlorine anion • Deuterium oxide)

By formula: Cl- + D2O = (Cl- • D2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr61.50 ± 0.84kJ/molIMRELarson and McMahon, 1988gas phase; Anchored to Keesee and Castleman, 19802: HOH..Cl- + DOD <=> DOD..Cl- + HOH, Keq=0.77; B

DO- + Deuterium oxide = (DO- • Deuterium oxide)

By formula: DO- + D2O = (DO- • D2O)

Quantity Value Units Method Reference Comment
Δr112.1 ± 2.9kJ/molTDAsMeot-ner and Sieck, 1986gas phase; B
Δr94.1 ± 8.4kJ/molTDAsArshadi and Kebarle, 1970gas phase; B
Quantity Value Units Method Reference Comment
Δr84.1 ± 4.6kJ/molTDAsMeot-ner and Sieck, 1986gas phase; B
Δr70.7 ± 8.4kJ/molTDAsArshadi and Kebarle, 1970gas phase; B

(DO- • Deuterium oxide) + Deuterium oxide = (DO- • 2Deuterium oxide)

By formula: (DO- • D2O) + D2O = (DO- • 2D2O)

Quantity Value Units Method Reference Comment
Δr68.6 ± 4.2kJ/molTDAsArshadi and Kebarle, 1970gas phase; B
Quantity Value Units Method Reference Comment
Δr44.77kJ/molTDAsArshadi and Kebarle, 1970gas phase; B

(DO- • 2Deuterium oxide) + Deuterium oxide = (DO- • 3Deuterium oxide)

By formula: (DO- • 2D2O) + D2O = (DO- • 3D2O)

Quantity Value Units Method Reference Comment
Δr63.2 ± 4.2kJ/molTDAsArshadi and Kebarle, 1970gas phase; B
Quantity Value Units Method Reference Comment
Δr32.2kJ/molTDAsArshadi and Kebarle, 1970gas phase; B

(DO- • 3Deuterium oxide) + Deuterium oxide = (DO- • 4Deuterium oxide)

By formula: (DO- • 3D2O) + D2O = (DO- • 4D2O)

Quantity Value Units Method Reference Comment
Δr59.4 ± 4.2kJ/molTDAsArshadi and Kebarle, 1970gas phase; B
Quantity Value Units Method Reference Comment
Δr23.0kJ/molTDAsArshadi and Kebarle, 1970gas phase; B

(DO- • 4Deuterium oxide) + Deuterium oxide = (DO- • 5Deuterium oxide)

By formula: (DO- • 4D2O) + D2O = (DO- • 5D2O)

Quantity Value Units Method Reference Comment
Δr59.0 ± 4.2kJ/molTDAsArshadi and Kebarle, 1970gas phase; B
Quantity Value Units Method Reference Comment
Δr17.6kJ/molTDAsArshadi and Kebarle, 1970gas phase; B

D2O2- + 2Deuterium oxide = D4O3-

By formula: D2O2- + 2D2O = D4O3-

Quantity Value Units Method Reference Comment
Δr78.2 ± 7.5kJ/molLPESClements, Luong, et al., 2001gas phase; B

Fluorine anion + Deuterium oxide = (Fluorine anion • Deuterium oxide)

By formula: F- + D2O = (F- • D2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr96.2 ± 8.4kJ/molIMRELarson and McMahon, 1988gas phase; Anchored to Arshadi, Yamdagni, et al., 1970: HOH..F- + DOD <=> DOD..F- + HOH, Keq=0.66; B
Quantity Value Units Method Reference Comment
Δr74.5 ± 8.4kJ/molIMRELarson and McMahon, 1988gas phase; Anchored to Arshadi, Yamdagni, et al., 1970: HOH..F- + DOD <=> DOD..F- + HOH, Keq=0.66; B,M

Hydroxyl anion + Deuterium oxide = (Hydroxyl anion • Deuterium oxide)

By formula: HO- + D2O = (HO- • D2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr112.kJ/molPHPMSMeot-ner and Sieck, 1986gas phase; OD-, D2O; M
Quantity Value Units Method Reference Comment
Δr92.9J/mol*KPHPMSMeot-ner and Sieck, 1986gas phase; OD-, D2O; M

O- + Deuterium oxide = D2O2-

By formula: O- + D2O = D2O2-

Quantity Value Units Method Reference Comment
Δr101. ± 7.5kJ/molPDisDeyerl, Clements, et al., 2001gas phase; B

References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, 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]

Schulz, Mead, et al., 1982
Schulz, P.A.; Mead, R.D.; Jones, P.L.; Lineberger, W.C., OH- and OD- threshold photodetachment, J. Chem. Phys., 1982, 77, 1153. [all data]

Qian, Song, et al., 2002
Qian, X.M.; Song, Y.; Lau, K.C.; Ng, C.Y.; Liu, J.B.; Chen, W.W.; He, G.Z., A pulsed field ionization photoelectron-photoion coincidence study of the dissociative photoionization process D2O+h nu - OD++D+e(-), Chem. Phys. Lett., 2002, 353, 1-2, 19-26, https://doi.org/10.1016/S0009-2614(01)01442-7 . [all data]

Larson and McMahon, 1988
Larson, J.W.; McMahon, T.B., Equilibrium Isotope Effects on the Hydration of Gas Phase Ions. The Effect of H-Bond Formation on Deuterium Isotopic Fractionation Factors for H3O+,H5O2+,F(HOH)-, and Cl(HOH)-, J. Am. Chem. Soc., 1988, 110, 4, 1087, https://doi.org/10.1021/ja00212a015 . [all data]

Arshadi, Yamdagni, et al., 1970
Arshadi, M.; Yamdagni, R.; Kebarle, P., Hydration of Halide Negative Ions in the Gas Phase. II. Comparison of Hydration Energies for the Alkali Positive and Halide Negative Ions, J. Phys. Chem., 1970, 74, 7, 1475, https://doi.org/10.1021/j100702a014 . [all data]

Meot-ner and Sieck, 1986
Meot-ner, M.; Sieck, L.W., Relative acidities of water and methanol, and the stabilities of the dimer adducts, J. Phys. Chem., 1986, 90, 6687. [all data]

Arshadi and Kebarle, 1970
Arshadi, M.; Kebarle, P., Hydration of OH- and O2- in the Gas Phase. Comparative Solvation of OH- by Water and the Hydrogen Halides. Effect of Acidity, J. Phys. Chem., 1970, 74, 7, 1483, https://doi.org/10.1021/j100702a015 . [all data]

Keesee and Castleman, 1980
Keesee, R.G.; Castleman, A.W., Jr., Heats of formation of SO2Cl- and (SO2)2Cl-, J. Am. Chem. Soc., 1980, 102, 1446. [all data]

Deyerl, Clements, et al., 2001
Deyerl, H.J.; Clements, T.G.; Luong, A.K.; Continetti, R.E., Transition state dynamics of the OH+OH - O+H2O reaction studied by dissociative photodetachment of H2O2-, J. Chem. Phys., 2001, 115, 15, 6931-6940, https://doi.org/10.1063/1.1404148 . [all data]

Clements, Luong, et al., 2001
Clements, T.G.; Luong, A.K.; Deyerl, H.J.; Continetti, R.E., Dissociative photodetachment studies of O-(H2O)(2), OH- (H2O)(2), and the deuterated isotopomers: Energetics and three- body dissociation dynamics, J. Chem. Phys., 2001, 114, 19, 8436-8444, https://doi.org/10.1063/1.1366332 . [all data]

Reutt, Wang, et al., 1986
Reutt, J.E.; Wang, L.S.; Lee, Y.T.; Shirley, D.A., Molecular beam photoelectron spectroscopy and femtosecond intramolecular dynamics of H2O+ and D2O+, J. Chem. Phys., 1986, 85, 6928. [all data]

Lefaivre and Marmet, 1978
Lefaivre, D.; Marmet, P., Electroionization of D2O and H2O and study of fragments H+ and OH+, Can. J. Phys., 1978, 56, 1549. [all data]

Gurtler, Saile, et al., 1977
Gurtler, P.; Saile, V.; Koch, E.E., Rydberg series in the absorption spectra of H2O and D2O in the vacuum ultraviolet, Chem. Phys. Lett., 1977, 51, 386. [all data]

Botter and Carlier, 1977
Botter, R.; Carlier, J., Spectre de photoelectrons et calcul des facteurs de Franck-Condon pour H2O, D2O, HDO, J. Electron Spectrosc. Relat. Phenom., 1977, 12, 55. [all data]

Dixon, Duxbury, et al., 1976
Dixon, R.N.; Duxbury, G.; Rabalais, J.W.; Asbrink, L., Rovibronic structure in the photoelectron spectra of H2O, D2O and HDO, Mol. Phys., 1976, 31, 423. [all data]

Karlsson, Mattson, et al., 1975
Karlsson, L.; Mattson, L.; Jadrny, R.; Albridge, R.G.; Pinchas, S.; Bergmark, T.; Siegbahn, K., Isotopic and vibronic coupling effects in the valence electron spectra of H216O, H218O, and D216O, J. Chem. Phys., 1975, 62, 4745. [all data]

Bergmark, Karlsson, et al., 1974
Bergmark, T.; Karlsson, L.; Jadrny, R.; Mattsson, L.; Albridge, R.G.; Siegbahn, K., Isotopic effects in the electron spectra of H216O, H218O, and D216O, J. Electron Spectrosc. Relat. Phenom., 1974, 4, 85. [all data]

Katayama, Huffman, et al., 1973
Katayama, D.H.; Huffman, R.E.; O'Bryan, C.L., Absorption and photoionization cross sections for H2O and D2O in the vacuum ultraviolet, J. Chem. Phys., 1973, 59, 4309. [all data]

Asbrink and Rabalais, 1971
Asbrink, L.; Rabalais, J.W., Comments on the high resolution photoelectron spectrum of H2O and D2O, Chem. Phys. Lett., 1971, 12, 182. [all data]

Brundle and Turner, 1968
Brundle, C.R.; Turner, D.W., High resolution molecular photoelectron spectroscopy. II.Water and deuterium oxide, Proc. Roy. Soc. (London), 1968, A307, 27. [all data]

Brehm, 1966
Brehm, B., Massenspektrometrische Untersuchung der Photoionisation von Molekulen, Z. Naturforsch., 1966, 21a, 196. [all data]

Eland, 1974
Eland, J.H.D., Predissociation of triatomic ions studied by photoelectron-photoion coincidence spectroscopy, Adv. Mass Spectrom., 1974, 6, 917. [all data]

Appell and Durup, 1973
Appell, J.; Durup, J., The formation of protons by impact of low energy electrons on water molecules, Int. J. Mass Spectrom. Ion Phys., 1973, 10, 247. [all data]

McCulloh, 1976
McCulloh, K.E., Energetics and mechanisms of fragment ion formation in the photoionization of normal and deuterated water and ammonia, Int. J. Mass Spectrom. Ion Phys., 1976, 21, 333. [all data]

Cottin, 1959
Cottin, M., Etude des ions produits par impact electronique dans la vapeur d'eau, J. Chim. Phys., 1959, 56, 1024. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, References