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

Gregory K. Schenter; Bruce C. Garrett; Donald G. Truhlar

doi:10.1063/1.1597477

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

Gregory K. Schenter, Bruce C. Garrett, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

111 Scopus citations

Abstract

A study was performed on generalized transition state theory in terms of the potential of mean force. The derivation of the relationship between the free energy of activation and the potential of mean force was performed for reaction coordinates. The general result was illustrated for rectilinear reaction coordinates, atom transfer reaction coordinates, bond distance reaction coordinates and energy gap reaction coordinates.

Original language	English (US)
Pages (from-to)	5828-5833
Number of pages	6
Journal	Journal of Chemical Physics
Volume	119
Issue number	12
DOIs	https://doi.org/10.1063/1.1597477
State	Published - Sep 22 2003

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abstract = "A study was performed on generalized transition state theory in terms of the potential of mean force. The derivation of the relationship between the free energy of activation and the potential of mean force was performed for reaction coordinates. The general result was illustrated for rectilinear reaction coordinates, atom transfer reaction coordinates, bond distance reaction coordinates and energy gap reaction coordinates.",

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AU - Garrett, Bruce C.

AU - Truhlar, Donald G.

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AB - A study was performed on generalized transition state theory in terms of the potential of mean force. The derivation of the relationship between the free energy of activation and the potential of mean force was performed for reaction coordinates. The general result was illustrated for rectilinear reaction coordinates, atom transfer reaction coordinates, bond distance reaction coordinates and energy gap reaction coordinates.

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

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