离子对生成反应截面的量子散射理论研究

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。

A quantum scattering theoretical study on the reaction cross sections of ion-pair formation processes

In this paper Mille's S-matrix variational approach has been extended to study the reaction dynamics for ion-pair formation processes. M＋X~2→M^+＋X~2^- reaction system involves two potential energy surfaces, i.e., the covalence state (M＋X~2) and the ionic state (M^+＋X~2^-) and their crossing effect. The working equations for calculating ion-pair formation cross section have been derivated based on the above two-state model. The translational wavefunctions have been expanded by distributed Gaussian basis sets in calculation of matrix elements. Satisfactory results of numberical calculations using S-matrix variational approach for Cs＋O~2→Cs^+＋O~2^- ion-pair formation system have been obtained.