Molecular orbital treatment of hydrogen bonding by the EHT and the CNDO/2 methods: Water

被引：54

作者：

Murthy, A. S. N. ^{[1
]}

Rao, C. N. R. ^{[1
]}

机构：

[1] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA

来源：

CHEMICAL PHYSICS LETTERS | 1968年 / 2卷 / 02期

关键词：

D O I：

10.1016/0009-2614(68)80068-5

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：

Hydrogen bonding in water has been studied by employing the extended Hiickel (EHT) and semi-empirical LCAOSCF(CNDO/2) methods. The hydrogen bond energy as well as proton potential function have been calculated.

引用

页码：123 / 125

页数：3

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