The stochastic separatrix and the reaction coordinate for complex systems

Dimitri Antoniou, Steven D. Schwartz

Research output: Contribution to journalArticle

22 Scopus citations

Abstract

We present a new approach to the identification of degrees of freedom which comprise a reaction coordinate in a complex system. The method begins with the generation of an ensemble of reactive trajectories. Each trajectory is analyzed for its equicommittor position or transition state; then the transition state ensemble is identified as the stochastic separatrix. Numerical analysis of the points along the separatrix for variability of coordinate location correctly identifies the components of the reaction coordinate in a test system of a double well coupled to a promoting vibration and a bath of linearly coupled oscillators.

Original languageEnglish (US)
Article number151103
JournalJournal of Chemical Physics
Volume130
Issue number15
DOIs
StatePublished - May 5 2009
Externally publishedYes

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'The stochastic separatrix and the reaction coordinate for complex systems'. Together they form a unique fingerprint.

  • Cite this