Wavepacket dynamics in the full reaction of CF3H + Ar(3P) → CF3* + H + Ar: Quantum interference for the H-end orientation

Hideaki Takahashi, Toshio Kasai, Kizashi Yamaguchi

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2 Citations (Scopus)

Abstract

The wavepacket dynamics in the full reaction of CF3H + Ar(3P) → CF3* + H + Ar was simulated by solving a coupled time-dependent Schrödinger equation for the CF3-end and the H-end orientations. A clear interference feature for the density current in the dissociation process has been confirmed only when the Ar(3P) atom attacks at the H-end of the molecule, which could be regarded as a one atom cage effect in full scattering. The total reaction probability for the CF3-end orientation was calculated to be about 104 times more preferable than that for the H-end orientation with good agreement with experiment.

Original languageEnglish
Pages (from-to)44-50
Number of pages7
JournalChemical Physics Letters
Volume264
Issue number1-2
DOIs
Publication statusPublished - 1997 Jan 3
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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