The overdamped transmission coefficient: Recovering the true mean first passage time from an inaccurate reaction coordinate

Ryan Yappert, Kartik Kamat, Baron Peters

Research output: Contribution to journalArticlepeer-review

Abstract

For inertial reaction dynamics, a transition state theory rate constant obtained from an inaccurate reaction coordinate can be a posteriori corrected with reactive flux methods. In contrast, reaction coordinate errors in overdamped mean first passage time calculations cannot be a posteriori corrected. This work develops an overdamped version of the transmission coefficient. The calculation requires information from committor analyses and an estimate of the diffusivity along the committor coordinate. We illustrate the calculation for a simple two-dimensional potential that admits exact solutions.

Original languageEnglish (US)
Article number184108
JournalJournal of Chemical Physics
Volume151
Issue number18
DOIs
StatePublished - Nov 14 2019

ASJC Scopus subject areas

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

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