Acta Phys. -Chim. Sin. ›› 1985, Vol. 1 ›› Issue (06): 504-510.doi: 10.3866/PKU.WHXB19850602
• ARTICLE •
Fu Xiaoyuan; Jin Suqian
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 IThe 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 ...
Fu Xiaoyuan; Jin Suqian. A THEORETICAL STUDY ON THE REACTION BETWEEN HYDROGEN AND IODINE[J].Acta Phys. -Chim. Sin., 1985, 1(06): 504-510.
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