Improved algorithm for corner-cutting tunneling calculations

被引：145

作者：

Fernandez-Ramos, A

Truhlar, DG

机构：

[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

[2] Univ Minnesota, Inst Supercomp, Minneapolis, MN 55455 USA

[3] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 114卷 / 04期

关键词：

D O I：

10.1063/1.1329893

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 an improved version of the large-curvature tunneling method that more accurately treats the anharmonic potentials encountered along low-energy corner-cutting tunneling paths. The method is illustrated by applications to the reaction CH3 + H-2 --> CH4 + H and to the double proton transfer in formamidine hydrate. (C) 2001 American Institute of Physics.

引用

页码：1491 / 1496

页数：6

共 27 条

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