Three dimensional wavepacket simulation on the h atom scattering for the full reaction of CF3H + Ar (3P) → CF3 + H + Ar1

Hideaki Takahashi, Toshio Kasai, Kizashi Yamaguchi, Hansjuergen H. Loesch

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Three dimensional (3D) wavepacket simulation on the H atom scattering is carried out for a full reaction of CF3H + Ar(5P) → CF3 + H + Ar for the H-end orientation since our previous study on the 2D wavepacket simulation showed a quantum interference effect only for collisions at the H-end of CF3H. We treat the present 3D wavepacket simulation in a time-dependent SCF (TDSCF) scheme, which enables us to reduce 3D to a coupled two and one dimensional (2D+1D) problem. The initial wavepacket of CF3H is prepared in the lowest rotational state, i.e., |JKM > = |1111>. The calculated snapshots of the scattered wavepacket for the Hend orientation show a clear quantum interference effect again in the angular distribution of the product H atom due to the so-called one-atom cage effect on the heavy-light-heavy collision configuration. Thus the present simulation suggests that a continuous wave character of the wavepacket would be responsible for such a relatively clear interference effect in the full reaction, unlike a blurred interference effect with a pulse-type of wavepacket excitation in the half reaction.

Original languageEnglish
Pages (from-to)359-365
Number of pages7
JournalIsrael Journal of Chemistry
Issue number4
Publication statusPublished - 1997 Jan 1
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)


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