Mass effects and internal space geometry in triatomic reaction dynamics

Tomohiro Yanao, Wang S. Koon, Jerrold E. Marsden

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The effect of the distribution of mass in triatomic reaction dynamics is analyzed using the geometry of the associated internal space. Atomic masses are appropriately incorporated into internal coordinates as well as the associated non-Euclidean internal space metric tensor after a separation of the rotational degrees of freedom. Because of the non-Euclidean nature of the metric in the internal space, terms such as connection coefficients arise in the internal equations of motion, which act as velocity-dependent forces in a coordinate chart. By statistically averaging these terms, an effective force field is deduced, which accounts for the statistical tendency of geodesics in the internal space. This force field is shown to play a crucial role in determining mass-related branching ratios of isomerization and dissociation dynamics of a triatomic molecule. The methodology presented can be useful for qualitatively predicting branching ratios in general triatomic reactions, and may be applied to the study of isotope effects.

Original languageEnglish
Article number052704
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume73
Issue number5
DOIs
Publication statusPublished - 2006 May 18
Externally publishedYes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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