Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

5-1995

Journal or Book Title

Journal of Physical Chemistry

Volume

99

Issue

20

First Page

8091

Last Page

8107

DOI

10.1021/j100020a037

Abstract

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 M!illler-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.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry 99 (1995): 8091, doi:10.1021/j100020a037. Copyright 1995 American Chemical Society

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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