Intermolecular energies of small water polymers

被引：130

作者：

Del Bene, Janet ^{[1
]}

Pople, J. A. ^{[1
]}

机构：

[1] Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 4卷 / 07期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(69)85004-9

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：

Ab initio minimal basis LCAO SCF molecular orbital calculations have been performed to determine the energies and configurations of small groups of water molecules. It is found that polymers having OH center dot center dot center dot OH center dot center dot center dot OH center dot center dot center dot chains are preferred, and that hydrogen bond energies deviate considerably from additivity. Cyclic structures are predicted to be most stable for the trimer and higher polymers.

引用

页码：426 / 428

页数：3

共 5 条

[1] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].