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Citation: Fu Xiaoyuan, Jin Suqian. A THEORETICAL STUDY ON THE REACTION BETWEEN HYDROGEN AND IODINE[J]. Acta Physico-Chimica Sinica, ;1985, 1(06): 504-510. doi: 10.3866/PKU.WHXB19850602 shu

A THEORETICAL STUDY ON THE REACTION BETWEEN HYDROGEN AND IODINE

Fu Xiaoyuan ,
Jin Suqian

1.
Dept. of Chemistry, Beijing Normal University, Beijing, China

Received Date: 14 January 1985
Available Online: 15 December 1985

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 ...
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