Quantum mechanical rate coefficients for the Cl+H-2 reaction

被引：79
|
作者：
Mielke, SL
Allison, TC
Truhlar, DG
Schwenke, DW
机构：
[1] UNIV MINNESOTA,DEPT CHEM,CHEM PHYS PROGRAM,MINNEAPOLIS,MN 55455
[2] UNIV MINNESOTA,INST SUPERCOMP,MINNEAPOLIS,MN 55455
[3] NASA,AMES RES CTR,MOFFETT FIELD,CA 94035
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 32期
关键词：
D O I：
10.1021/jp960782b
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：
We present quantal reaction rate coefficients obtained from well-converged cumulative reaction probabilities calculated by an algebraic variational method for total angular momentum J in the range 0-6 and obtained from the separable-rotation approximation for J not equal 6. These results are used to test variational transition state theory calculations with optimized multidimensional tunneling contributions and are compared to experiment.
引用
收藏
页码：13588 / 13593
页数：6
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