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Partially deuterated water dimers: Microwave spectra and structure
Abstract
Radio frequency and microwave spectra for various isotopically substituted water dimers have been studied by molecular beam electric resonance spectroscopy. Resolved radio frequency hyperfine transitions have provided information about the tunneling–rotational levels of water dimer. The microwave spectra have been analyzed with a rigid rotor model to give the following structural information: Roo=2.976 Å (+0.000, −0.030 Å), ϑd=−51(10)°, ϑa=57(10)° and χa=6(20)°. The effects of large amplitude vibrational motion have been estimated and the equilibrium geometry should lie within the above limits. The experimental data is also consistent with χa and φd equal to zero for the equilibrium geometry. The water dimer structure, therefore, has a symmetry plane, a trans configuration, and a linear hydrogen bond within quoted error limits.
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Cited by
Comparison of simple potential functions for simulating liquid water
Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W., & Klein, M. L. (1983) · The Journal of Chemical Physics · doi:10.1063/1.445869 · Cited by 41,298
Adamo, C., & Barone, V. (1998) · The Journal of Chemical Physics · doi:10.1063/1.475428 · Cited by 3,436
Application of systematic sequences of wave functions to the water dimer
Feller, D. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462652 · Cited by 1,122
Barnett, R. N., & Landman, U. (1993) · Physical Review B · doi:10.1103/physrevb.48.2081 · Cited by 629
Hydrogen Bonding and Chemical Reactivity
Hibbert, F., & Emsley, J. (1990) · Advances in Physical Organic Chemistry · doi:10.1016/s0065-3160(08)60047-7 · Cited by 499
Metadata
- Authors
- Odutola, J. A., & Dyke, T. R.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1980-05-01
- Volume
- 72
- Issue
- 9
- Pages
- 5062-5070
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1996322649
- Cited by
- 654
- References
- 0
- FWCI
- 4.95
- Type
- journal article
- Language
- en
- Open access
- closed
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