Effects of An Intrinsic Metric of Molecular Internal Space on Chemical Reaction Dynamics

Tomohiro Yanao, Kazuo Takatsuka

Research output: Chapter in Book/Report/Conference proceedingChapter

7 Citations (Scopus)

Abstract

Kinematic effects arising from a metric and a gauge field in molecular internal space are studied in structural isomerization dynamics of three- and four-atom cluster with zero total angular momentum. The principal-axis hyperspherical coordinates (PAHC) are first employed to clarify both the mechanism of the isomerization reaction and associated kinematic effects. A force called "democratic centrifugal force" is obtained as a significant kinematic factor to dominate the isomerization dynamics. This force has an effect of inducing an asymmetry in mass balance of a system, and thereby brings about trapped motions in the vicinity of the transition states of the clusters coupling with the force arising from potential. We quantify the kinematic effects of a gauge field associated with the choice of Eckart frame, which is often disregarded in the conventional picture for molecular vibrations. Numerical study has revealed that the gauge field has an effect of suppressing the rate of isomerization reaction to a considerable amount. We also show mechanism of this suppressing effect in terms of the PAHC.

Original languageEnglish
Title of host publicationAdvances in Chemical Physics
PublisherWiley-Blackwell
Pages87-128
Number of pages42
Volume130
ISBN (Electronic)9780471712534
ISBN (Print)0471711586, 9780471711582
DOIs
Publication statusPublished - 2005 May 12
Externally publishedYes

Keywords

  • Centrifugal force
  • Cluster
  • Eckart frame
  • Falling cat
  • Gauge field
  • Hyperspherical coordinates
  • Metric
  • Normal mode
  • Principal-axis frame
  • Structural isomerization

ASJC Scopus subject areas

  • Chemistry(all)

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