The calculation of kinetic isotope effects based on a single reaction path

被引:24
|
作者
Fast, PL [1 ]
Corchado, JC
Truhar, DG
机构
[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA
[2] Univ Minnesota, Inst Supercomp, Minneapolis, MN 55455 USA
[3] Univ Extremadura, Dept Quim Fis, Badajoz 06071, Spain
来源
JOURNAL OF CHEMICAL PHYSICS | 1998年 / 109卷 / 15期
关键词
D O I
10.1063/1.477264
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
In this paper we propose a new method for calculating kinetic isotope effects without calculating a separate reaction path for each isotopically substituted species. The new method yields reasonable kinetic isotope effects from calculations using the same reaction path for all isotopic variations. The method is tested by carrying out variational transition state theory calculations, including multidimensional tunneling contributions, for the reactions OH+H-2-->H2O+H, CH3+H-2-->CH4 +H, and H+H-2-->H-2+H and nine deuterium-substituted isotopologs of these reactions. The results are very encouraging. (C) 1998 American Institute of Physics. [S0021-9606(98)01139-8].
引用
收藏
页码:6237 / 6245
页数:9
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