Wave packet simulation on the cage effect in the full scattering: CF3H+Ar(3P) → CF3*+H+Ar

Hideaki Takahashi, Toshio Kasai, Kizashi Yamaguchi

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Abstract

The orientation-dependent wave packet dynamics was investigated for the dissociative energy transfer reaction : CF3H+Ar(3P) → CF3*+H+Ar. Wave packets were propagated numerically by the Chebychev scheme recently developed by Kosloff et al. The calculation was done for the two orientations of CF3H, one is the H-end orientation and another is the CF3-end orientation under the collinear geometry. The results showed clear orientation dependence in the dissociation process. The H-end orientation seems to give a quantum effect, while the CF3-end does not.

Original languageEnglish
Pages (from-to)793-794
Number of pages2
JournalChemistry Letters
Issue number9
DOIs
Publication statusPublished - 1996 Jan 1
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)

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