STATE-SPECIFIC REACTION PROBABILITIES FROM A DVR-ABC GREEN-FUNCTION

被引：45

作者：

THOMPSON, WH ^{[1
]}

MILLER, WH ^{[1
]}

机构：

[1] LAWRENCE BERKELEY LAB,DIV CHEM SCI,BERKELEY,CA 94720

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 206卷 / 1-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(93)85528-V

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Seideman and Miller have recently introduced a direct, efficient method for calculating cumulative reaction probabilities by using a discrete variable representation to represent the Green function and absorbing boundary conditions to enforce the outgoing wave boundary conditions. It is shown that this method for representing the Green function can also be used to calculate state-specific reaction probabilities. Application to the collinear reaction H + H-2-->H-2 + H demonstrates that the method is an efficient way to calculate state-to-state and partially state-resolved reaction probabilities. In addition, distorted waves are useful in reducing the size of the DVR basis.

引用

页码：123 / 129

页数：7

共 26 条

[1] ACCURATE QUANTUM REACTION PROBABILITIES FOR THE COLLINEAR H+H-2(N LESS-THAN-OR-EQUAL-TO 7)-]H-2(M LESS-THAN-OR-EQUAL-TO 7)+H CHEMICAL-REACTION USING THE LIU-SIEGBAHN-TRUHLAR-HOROWITZ POTENTIAL-ENERGY SURFACE [J].