Variational transition state theory without the minimum-energy path

Jordi Villa; Donald G. Truhlar

doi:10.1007/s002140050267

Variational transition state theory without the minimum-energy path

Jordi Villa
, Donald G. Truhlar

Chemistry (Twin Cities)

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

115 Scopus citations

Abstract

In this paper we propose a method for carrying out variational transition state theory calculations without first obtaining a converged minimum-energy path (MEP). We illustrate the method in two ways, first of all by employing an unconverted MEP and secondly by using a dynamically optimized distinguished reaction path. Preliminary tests of the algorithm for the reactions OH + H₂ → H₂O + H and C₂H₅ → C₂H₄ + H are very encouraging.

Original language	English (US)
Pages (from-to)	317-323
Number of pages	7
Journal	Theoretical Chemistry Accounts
Volume	97
Issue number	1-4
DOIs	https://doi.org/10.1007/s002140050267
State	Published - Oct 1997

Keywords

Dynamics
Free energy of activation
Optimization of dividing surface
Reaction path
Variational transition state theory

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10.1007/s002140050267

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title = "Variational transition state theory without the minimum-energy path",

abstract = "In this paper we propose a method for carrying out variational transition state theory calculations without first obtaining a converged minimum-energy path (MEP). We illustrate the method in two ways, first of all by employing an unconverted MEP and secondly by using a dynamically optimized distinguished reaction path. Preliminary tests of the algorithm for the reactions OH + H2 → H2O + H and C2H5 → C2H4 + H are very encouraging.",

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AU - Truhlar, Donald G.

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AB - In this paper we propose a method for carrying out variational transition state theory calculations without first obtaining a converged minimum-energy path (MEP). We illustrate the method in two ways, first of all by employing an unconverted MEP and secondly by using a dynamically optimized distinguished reaction path. Preliminary tests of the algorithm for the reactions OH + H2 → H2O + H and C2H5 → C2H4 + H are very encouraging.

KW - Dynamics

KW - Free energy of activation

KW - Optimization of dividing surface

KW - Reaction path

KW - Variational transition state theory

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UR - https://www.scopus.com/pages/publications/0031285838#tab=citedBy

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DO - 10.1007/s002140050267

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JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 1-4

ER -

Variational transition state theory without the minimum-energy path

Abstract

Keywords

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