Anharmonic force fields from density functional theory

被引：91

作者：

Dressler, S

Thiel, W

机构：

[1] Organisch-Chemisches Institut, Universität Zürich, CH-8057 Zurich

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 273卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(97)00552-6

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：

A finite difference procedure has been implemented for calculating anharmonic force fields by density functional theory. The numerical precision of this approach is investigated and guidelines are recommended. Comparisons with experiment and ab initio results for several small molecules show that density functional calculations yield realistic anharmonic force fields and spectroscopic constants. Possible applications are outlined. (C) 1997 Published by Elsevier Science B.V.

引用

页码：71 / 78

页数：8

共 37 条

[1] A SYSTEMATIC STUDY OF MOLECULAR VIBRATIONAL ANHARMONICITY AND VIBRATION-ROTATION INTERACTION BY SELF-CONSISTENT-FIELD HIGHER-DERIVATIVE METHODS - LINEAR POLYATOMIC-MOLECULES [J].