一个新的用于反应散射计算的L^2平动基函数集合

A New L^2 Translational Basis Set for the Calculation of Reactive Scattering

本文通过构造新的L^2平动基函数集合改进了Shima-Baer方法.新集合中不再含有任何人工可调参数,取而代之的是反应体系的分子特性常数.由于在平动基函数中含有在非经典区域内的高度衰减因子,从而大大提高了反应几率对平动基函数展开的收敛速度.对共线交换反应H+H_2→H_2+H的计算结果表明,对平动基函数展开的收敛速度已接近包含畸变势的计算结果.改进后的Shima—Baer方法计算量明显降低.

In the present paper, Shima-Baer's method without a distortion potential is imp roved by introducing a new L^2 translational basis set in which no adjustable parame ters are involved, but only molecular constants of the reactive system are included. The rate of convergence of reaction probabilities with respect to the translational basis functions is faster than before due to the existence of highly decaying factors in basis functions within the nonclassical regions. It is found from calculational results for collinear exchange reaction H+H_2→H_2+H that the rate of convergence with respect to the translational basis functions is close to that with a distortion potential, and the amount of computer work is obviously saved.