Ab initio localized charge distributions. Theory and a detailed analysis of the water dimer-hydrogen bond
Journal Article
·
· Journal of Physical Chemistry
- Ames Lab., IA (United States)
The method of localized charge distributions, originally implemented for semiempirical molecular orbital (MO) theory, is reintroduced and implemented for ab initio self-consistent field MO theory. This theory is then used in conjunction with localized second-order Moller-Plesset (MP2) pair energies to analyze the hydrogen bond in the water dimer. It is found that this hydrogen bond can be explained as the competition between the intrawater electronic kinetic energy pressure and the interwater potential energy suction. 27 refs., 24 figs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 62303
- Journal Information:
- Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 20 Vol. 99; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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