Dynamic reaction paths and rates through importance-sampled stochastic dynamics

Daniel Zuckerman, Thomas B. Woolf

Research output: Contribution to journalArticle

70 Citations (Scopus)

Abstract

We extend a previously developed method, based on Wagner's stochastic formulation of importance sampling, to the calculation of reaction rates and to a simple quantitative description of finite-temperature, average dynamic paths. Only the initial and final states are required as input - no information on transition state(s) is necessary. We demonstrate the method for a single particle moving on the two-dimensional Müller-Brown potential surface. Beyond computing the forward and reverse rates for this surface, we determine the average path, which exhibits "saddle point avoidance." The method may be generalized to arbitrary numbers of degrees of freedom and to arbitrary types of stochastic dynamics.

Original languageEnglish (US)
Pages (from-to)9475-9484
Number of pages10
JournalJournal of Chemical Physics
Volume111
Issue number21
DOIs
StatePublished - Dec 1 1999
Externally publishedYes

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Importance sampling
avoidance
saddle points
Reaction rates
reaction kinetics
degrees of freedom
sampling
formulations
Temperature
temperature

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Dynamic reaction paths and rates through importance-sampled stochastic dynamics. / Zuckerman, Daniel; Woolf, Thomas B.

In: Journal of Chemical Physics, Vol. 111, No. 21, 01.12.1999, p. 9475-9484.

Research output: Contribution to journalArticle

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