Estimating stretching force constants for geometry optimization

被引：14

作者：

Wittbrodt, JM ^{[1
]}

Schlegel, HB ^{[1
]}

机构：

[1] WAYNE STATE UNIV, DEPT CHEM, DETROIT, MI 48202 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 398卷

基金：

美国国家科学基金会;

关键词：

geometry optimization; Badger's rule; force constants;

D O I：

10.1016/S0166-1280(96)04928-7

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 rate of convergence of geometry optimizations depends upon the accuracy of the initial estimate of the Hessian. A set of parameters dependent on the rows of the periodic table are developed for use in Badger's rule to approximate bond stretching force constants. (C) 1997 Elsevier Science B.V.

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收藏

页码：55 / 61

页数：7

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