Deuterium oxide

• Formula: D₂O
• Molecular weight: 20.0276
• IUPAC Standard InChI: InChI=1S/H2O/h1H2/i/hD2 Copy

  
• IUPAC Standard InChIKey: XLYOFNOQVPJJNP-ZSJDYOACSA-N Copy
• CAS Registry Number: 7789-20-0
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Species with the same structure:
  • Deuterium oxide
• Isotopologues:
  • Water-t
  • Water-¹⁸O
  • Water-d
  • Water-t₂
  • Water
• Information on this page:
  • Gas phase ion energetics data
  • Vibrational and/or electronic energy levels
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Ion clustering data
  • IR Spectrum
  • Fluid Properties
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
  • X-ray Photoelectron Spectroscopy Database, version 5.0
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Gas phase ion energetics 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 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

Appearance energy determinations

Vibrational and/or electronic energy levels

Go To: Top, 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 by: Takehiko Shimanouchi

Symmetry:   C_2ν     Symmetry Number σ = 2

Source: Shimanouchi, 1972

Notes

References

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes

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

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]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]

Notes

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References

• Symbols used in this document:
  

  AE	Appearance energy

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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