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化学学报
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化学学报 ›› 1993, Vol. 51 ›› Issue (9): 833-839.    下一篇

研究论文

一个新的用于反应散射计算的L^2平动基函数集合

胡旭光;蔡宇民;李前树   

  1. 西安石油学院化学工程系;吉林大学理论化学研究所
  • 发布日期:1993-09-15

A new L^2 translational basis set for the calculation of reactive scattering

HU XUGUANG;CAI YUMIN;LI QIANSHU   

  • Published:1993-09-15

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被引次数

1

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的计算结果表果,对平均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.

关键词: 波函数, 格林函数, 反应散射, 幅密度系数, 数方程, 函数集合, 畸变势

The Shima-Baer's method without a distortion potential is improved by introducing a new L2 translational basis set in which no adjustable parameters are involved, but only mol. 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 the basis functions within the nonclassical regions. It is found from calculation results for collinear exchange reaction H + H2 ?H2 + 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.

Key words: WAVE FUNCTIONS, GREEN'S FUNCTION, REACTIVE SCATTERING

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