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将Miller的S-矩阵变分法推广到离子对生成反应动力学的研究.M+X_2→M~++X_2~-反应体系包括共价态(M+X_2)和离子态(M~++X_2~-)两个势能面及其交叉效应,本文在此两态模型下导出了生成截面公式.在矩阵元计算中,平动波函数采用分布Gauss基作展开.作为上述公式的应用,对Cs+O_2→Cs~++O_2~-反应体系作了数值计算并取得了满意结果.
The Miller’s S-matrix variational method is extended to study the kinetics of ion pair formation. The reaction system of M + X_2 → M ~ ++ X_2 ~ - includes covalent state (M + X_2) and ionic state X 2 ~ -) two potential energy surfaces and its cross-effect, this article in this two-state model derived cross section formula.In the matrix element calculation, the translational wave function using distributed Gauss basis for expansion.As the application of the above formula, the Cs + O_2 → Cs ~ + O_2 ~ - reaction system has been calculated and satisfactory results have been obtained.