A fully ab initio potential energy surface for ClH2 reactive system

被引：1

作者：

Bian, WS ^{[1
]}

Liu, CB

Werner, HJ

机构：

[1] Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China

[2] Univ Stuttgart, Inst Theoret Chem, D-7000 Stuttgart, Germany

来源：

SCIENCE IN CHINA SERIES B-CHEMISTRY | 2000年 / 43卷 / 04期

关键词：

potential energy surface; ClH2 reactive system; ab initio; electron correlation;

D O I：

10.1007/BF02969445

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An ab initio analytical potential energy surface called BW3 for the ClH2 reactive system is presented. The fit of this surface is based on about 1 200 ab initio energy points, computed with multi-reference configuration interaction(MRCI) and scaling external correlation (SEC) method and a very large basis set. The precision in the fit is very high. The BW3 surface could reproduce correctly the dissociation energy of H-2 and HCl, and the endothermicity of the Cl + H-2 abstraction reaction. For the Cl + H-2 abstraction reaction, the saddle point of BW3 lies in collinear geometries, and the barrier height is 32.84 kJ/mol; for the H + ClH exchange reaction, the barrier of BW3 is also linear, with a height of 77.40 kJ/mol.

引用

页码：396 / 404

页数：9

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