On the classical reaction rate and the first-time problems of Brownian motion

Aihua Zhang and Sun Choi

Physica A: Statistical Mechanics and its Applications, 2023, vol. 622, issue C

Abstract: We have developed efficient techniques to solve the first-time problems of Brownian motion. Based on a time-scale separation of recrossings, we show that Eyring’s transmission coefficient (κ) equals to the one (κV) corresponding to an absorbing boundary consistent with the transition state theory, which is greater than the one (κK) derived by Kramers. We also propose methods for reaction rate determination by analyzing short-time trajectories from the barrier maximum, and discuss the relation to the reactive flux method and the significance of reaction coordinates.

Keywords: Reaction rate theory; Transition state theory; Kramers’ coefficient; Langevin equation; First-time Problems (search for similar items in EconPapers)
Date: 2023
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:622:y:2023:i:c:s0378437123003783

DOI: 10.1016/j.physa.2023.128823

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