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Natural bond orbital analysis of near-Hartree–Fock water dimer
Abstract
We have carried out a natural bond orbital analysis of hydrogen bonding in the water dimer for the near-Hartree–Fock wave function of Popkie, Kistenmacher, and Clementi, extending previous studies based on smaller basis sets and less realistic geometry. We find that interactions which may properly be described as ‘‘charge transfer’’ (particularly the n-σ*OH interaction along the H-bond axis) play a critical role in the formation of the hydrogen bond, and without these interactions the water dimer would be 3–5 kcal/mol repulsive at the observed equilibrium distance. We discuss this result in relationship to Klemperer’s general picture of the bonding in van der Waals molecules, and to previous theoretical analyses of hydrogen bonding by the method of Kitaura and Morokuma.
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Cited by
Natural resonance theory: I. General formalism
Glendening, E. D., & Weinhold, F. (1998) · Journal of Computational Chemistry · doi:10.1002/(sici)1096-987x(19980430)19:6<593::aid-jcc3>3.0.co;2-m · Cited by 699
Self-citationBond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space
Lu, T., & Chen, F. (2013) · The Journal of Physical Chemistry A · doi:10.1021/jp4010345 · Cited by 699
Liu, Z., Lu, T., & Chen, Q. (2020) · Carbon · doi:10.1016/j.carbon.2020.04.099 · Cited by 429
Bohmann, J. A., Weinhold, F., & Farrar, T. C. (1997) · The Journal of Chemical Physics · doi:10.1063/1.474464 · Cited by 306
Self-citationA uniform approach to the description of multicenter bonding
Szczepanik, D. W., Andrzejak, M., Dyduch, K., Żak, E., Makowski, M., Mazur, G., & Mrozek, J. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c4cp02932a · Cited by 207
Metadata
- Authors
- Reed, A. E., & Weinhold, F.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1983-03-15
- Volume
- 78
- Issue
- 6
- Pages
- 4066-4073
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2085966856
- Cited by
- 3,055
- References
- 0
- FWCI
- 4.60
- Type
- journal article
- Language
- en
- Open access
- closed
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- Reed, A. E., & Weinhold, F. (1983). Natural bond orbital analysis of near-Hartree–Fock water dimer. The Journal of Chemical Physics. https://doi.org/10.1063/1.445134
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