A Semiclassical Reactive Flux Method for the Calculation of Condensed Phase Activated Rate Constants

Abstract

A semiclassical reactive flux algorithm for calculating thermally activated rate constants is presented which is based on a semiclassical transition state theory due to Chapman, Garrett, and Miller J. Chem. Phys. 63 (1975) 2710. This reactive flux technique, when combined with the semiclassical TST, enables one to describe dynamical recrossings of the transition state on the same footing as tunneling effects. Most importantly, the method is readily applied to nonlinear multidimensional systems over a wide range of temperatures. It will be shown that the method works very well for a variety of existing models.

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Document Details

Document Type
Technical Report
Publication Date
Jan 11, 1994
Accession Number
ADA274850

Entities

People

  • Diane E. Sagnella
  • Gregory A. Voth
  • Jianshu Cao

Organizations

  • University of Pennsylvania

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Algorithms
  • Chemical Reactions
  • Chemistry
  • Computational Science
  • Computer Simulations
  • Distribution Functions
  • Dynamics
  • Equations
  • Molecular Dynamics
  • New York
  • Path Integrals
  • Quantum Tunneling
  • Simulations
  • Statistical Mechanics
  • Transitions
  • Tunneling

Fields of Study

  • Physics

Readers

  • Combustion and Flow Dynamics.
  • Quantum Chemistry
  • Wave Propagation and Nonlinear Chaotic Dynamics.