Acta Chimica Sinica ›› 1993, Vol. 51 ›› Issue (9): 833-839.     Next Articles

Original Articles

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

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

CLC Number: