A semiclassical tunneling model for use in classical trajectory simulations

Nancy Makri, William H. Miller

Research output: Contribution to journalArticlepeer-review

Abstract

A semiclassical model for tunneling from one classically allowed region on a potential energy surface to another is described. The principal feature of this model, compared to earlier (more "rigorous") multidimensional semiclassical tunneling theories, is that it can be implemented in a straightforward way within the framework of a standard classical trajectory simulation. Applications to several examples of unimolecular isomerization and unimolecular dissociation show that the model is capable of providing excellent results over a wide range of conditions (i.e., coupling strengths, different symmetries of couplings, etc.)

Original languageEnglish (US)
Pages (from-to)4026-4036
Number of pages11
JournalThe Journal of Chemical Physics
Volume91
Issue number7
DOIs
StatePublished - 1989
Externally publishedYes

ASJC Scopus subject areas

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

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