Generalized transition state theory in terms of the potential of mean force

被引：102

作者：

Schenter, GK ^{[1
]}

Garrett, BC

Truhlar, DG

机构：

[1] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA

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

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 119卷 / 12期

关键词：

D O I：

10.1063/1.1597477

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：

The relationship between the free energy of activation and the potential of mean force is derived for reaction coordinates that are arbitrary functions of all the coordinates defining a system. The general result is illustrated for rectilinear reaction coordinates, bond distance reaction coordinates, atom transfer reaction coordinates, synchronous double atom transfer reaction coordinates, and energy gap reaction coordinates. (C) 2003 American Institute of Physics.

引用

页码：5828 / 5833

页数：6

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