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.

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页码：13588 / 13593

页数：6

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