Reaction-path dynamics in redundant internal coordinates

被引：122

作者：

Chuang, YY

Truhlar, DG

机构：

[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

[2] Univ Minnesota, Inst Supercomp, Minneapolis, MN 55455 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1998年 / 102卷 / 01期

关键词：

D O I：

10.1021/jp9724028

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：

This paper presents a general method for reaction-path calculations with redundant curvilinear internal coordinates. Following Pulay and Fogarasi, the generalized inverse of the Wilson G matrix is used to remove the redundancy of the curvilinear internal coordinates. An illustrative application to HBr + HCCH --> H2CCHBr is presented, and the results with the new algorithm are compared to calculations with rectilinear coordinates.

引用

页码：242 / 247

页数：6

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