Acta Phys. -Chim. Sin. ›› 1985, Vol. 1 ›› Issue (06): 504-510.doi: 10.3866/PKU.WHXB19850602

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A THEORETICAL STUDY ON THE REACTION BETWEEN HYDROGEN AND IODINE

Fu Xiaoyuan; Jin Suqian   

  1. Dept. of Chemistry, Beijing Normal University, Beijing, China
  • Received:1985-01-14 Revised:1985-04-15 Published:1985-12-15

Abstract: 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 ...