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

P. M. Kroger, James Muckerman

Research output: Contribution to journalArticle

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

Fingerprint

Neon
hot atoms
Potential energy surfaces
Moderators
Trajectories
trajectories
Decomposition
Atoms
Molecules
methylidyne
products
Experiments
collisions
energy
moderators
neon
center of mass
insertion
potential energy
valence

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Quasiclassical trajectory study of hot-atom reactions of c(1 d) with hi. / Kroger, P. M.; Muckerman, James.

In: Radiochimica Acta, Vol. 28, No. 4, 1981, p. 215-220.

Research output: Contribution to journalArticle

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