Quasiclassical trajectory study of hot-atom reactions of c(1 d) with hi

P. M. Kroger, James Muckerman

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

Extensive quasiclassical trajectory calculations using a valence bond diatomics-in-molecules potential energy surface indicate that in reactions of C(1 D) with HI the products CI + H should be slightly favoured over CH +I, the more exothermic products, at center-of-mass collision energies below ~ 2.5 eV. Above that energy, CH is the only diatomic product formed, but this high-energy CH product may dissociate upon subsequent collisions in a hot-atom experiment with a neon moderator. At the lower energies, nearly all the reactive collisions proceed via an insertion/decomposition mechanism. At higher energies, direct abstraction processes increase in importance.

Original languageEnglish
Pages (from-to)215-220
Number of pages6
JournalRadiochimica Acta
Volume28
Issue number4
DOIs
Publication statusPublished - 1981

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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