AB-INITIO LOCALIZED CHARGE-DISTRIBUTIONS - THEORY AND A DETAILED ANALYSIS OF THE WATER DIMER-HYDROGEN BOND

被引：28
|
作者：
JENSEN, JH
GORDON, MS
机构：
[1] IOWA STATE UNIV SCI & TECHNOL, DEPT CHEM, AMES, IA 50011 USA
[2] IOWA STATE UNIV SCI & TECHNOL, US DOE, AMES LAB, AMES, IA 50011 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 20期
关键词：
D O I：
10.1021/j100020a037
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
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页码：8091 / 8107
页数：17
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