%A Fu Xiaoyuan; Jin Suqian
%T A THEORETICAL STUDY ON THE REACTION BETWEEN HYDROGEN AND IODINE
%0 Journal Article
%D 1985
%J Acta Physico-Chimica Sinica
%R 10.3866/PKU.WHXB19850602
%P 504-510
%V 1
%N 06
%U {http://www.whxb.pku.edu.cn/CN/abstract/article_21779.shtml}
%8 1985-12-15
%X The termolecular reaction H_2+2I→2HI has been studied by quantum chemi- cal pseudopotential ab initio method. The transition state was assumed to be li- near:

I ——R_2 H ——R_1 H ——R_2 I

The reaction system was represented by a wave function consisting of two confi- gurations, i.e.

ψ=C_1ψ1+C_2ψ_2

where ψ_1 and ψ_2 are determinants describing the electronic state of reactant and product respectively. By solving a second order secular equation for fixed values of R_1 and R_2, we can obtain a point on the potential energy surface. Keeping R_1 constant and varying R_2 (or vice versa), an energy ...