SYMMETRY-INVARIANT REACTION-PATH POTENTIALS

被引：26

作者：

ISCHTWAN, J

COLLINS, MA

机构：

[1] Research School of Chemistry, Australian National University, Canberra, ACT

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 11期

关键词：

D O I：

10.1063/1.460242

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 general method is presented for constructing a molecular potential-energy surface, based on a reaction path, which is invariant to operations of the complete nuclear permutation inversion group. The method is illustrated with a number of examples, including an approximate potential for NH3+ + D2 which allows both abstraction and exchange reactions.

引用

页码：7084 / 7097

页数：14

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