Timescale of isomerization reactions and isotropic inflation model of basin boundaries in cluster dynamics

Tomohiro Yanao, Kazuo Takatsuka

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

We present a theoretical treatment that accounts for the internal-energy dependence of the rate of geometrical isomerization of Ar7-like clusters in the so-called liquid-like phase (high-energy region). Since many trajectories representing this reaction pass through a broad range of basin boundaries other than the transition state and since there are many channels involved, the reaction rate is not determined by a few local characteristics of the potential surfaces such as the transition state or the reaction coordinates. We therefore propose a reaction rate model which is based on the isotropic inflation of the density of states at the global basin boundaries.

Original languageEnglish
Pages (from-to)633-638
Number of pages6
JournalChemical Physics Letters
Volume313
Issue number3-4
DOIs
Publication statusPublished - 1999 Nov 12
Externally publishedYes

ASJC Scopus subject areas

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

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