A fully ab initio potential energy surface for ClH2 reactive system
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 H2 and HCl, and the endothermicity of the Cl + H2 abstraction reaction. For the Cl + H2 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.
作 者： BIAN Wensheng LIU Chengbu H. J. Werner 作者单位： BIAN Wensheng,LIU Chengbu(Institute of Theoretical Chemistry, Shandong University, Jinan 250100, China)H. J. Werner(Institute of Theoretical Chemistry, University of Stuttgart, Stuttgart, Germany)
刊 名： 中国科学B辑（英文版） EI SCI 英文刊名： SCIENCE IN CHINA (SERIES B) 年，卷(期)： 2000 43(4) 分类号： O6 关键词： potential energy surface ClH2 reactive system ab initio electron correlation