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
Publication statusPublished - 1999 Nov 12
Externally publishedYes

Fingerprint

Isomerization
isomerization
Reaction rates
reaction kinetics
internal energy
liquid phases
Trajectories
trajectories
Liquids
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Timescale of isomerization reactions and isotropic inflation model of basin boundaries in cluster dynamics. / Yanao, Tomohiro; Takatsuka, Kazuo.

In: Chemical Physics Letters, Vol. 313, No. 3-4, 12.11.1999, p. 633-638.

Research output: Contribution to journalArticle

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