A PERTURBATIONAL STUDY OF SOME HYDROGEN-BONDED DIMERS

被引：31

作者：

LANGLET, J

CAILLET, J

CAFFAREL, M

机构：

[1] CNRS-Laboratoire de Dynamique des Interactions Moléculaires, Université Paris VI, 75252 Paris Cedex 05

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 103卷 / 18期

关键词：

D O I：

10.1063/1.470170

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：

We present a detailed study of several hydrogen-bonded dimers consisting of H2O, NH3, and HF molecules using the Symmetry Adapted Perturbation Theory (SAPT) at different levels of approximations. The relative importance of each individual perturbational components and the quality of the total interaction energies obtained are discussed. The dependence of the results on the relative orientation of the molecules of the dimers and on the intermonomer distance is also investigated. (C) 1995 American Institute of Physics.

引用

页码：8043 / 8057

页数：15

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