On stochastic formalisms in transition state theory

Prasana K. Venkatesh

Physica A: Statistical Mechanics and its Applications, 2001, vol. 289, issue 3, 359-376

Abstract: The simulation of elementary gas-phase reactions in a concentrated bath may be accomplished by a Markoff-chain model. The concept of the state of secular equilibrium, a necessary condition for the existence of rate coefficients local in time, demands that the Markoffian process be modelled using an inhomogeneous Poisson process. Such a Poisson process will possess microcanonical rates which are functions of time. Its simulation can be accomplished by quasi-Monte-Carlo schemes based on low-discrepancy sequences which are also argued here for the computation of the flux integrals over the configurational space within the framework of variational, microcanonical, transition-state theory.

Keywords: Stochastic processes; Chemical kinetics; Statistical theories; Stochastic and trajectory models; Other theories and models (search for similar items in EconPapers)
Date: 2001
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:289:y:2001:i:3:p:359-376

DOI: 10.1016/S0378-4371(00)00333-2

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