Potential energy surfaces for rotational excitation of CH3 product in photodissociation of CH3I

Satoshi Yabushita, Keiji Morokuma

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Abstract

Potential energy surfaces of low-lying excited states of CH3I have been calculated for symmetric (C3v) and bent (Cs) dissociation using the ab initio CI method with the effective spin-orbit Hamiltonian. A small but significant bending torque arises for the A′ surfaces near the 3E-2A1 conical intersection, which can be the origin of the CH3 rotational excitation observed in CH3I photodissociation.

Original languageEnglish
Pages (from-to)517-521
Number of pages5
JournalChemical Physics Letters
Volume153
Issue number6
DOIs
Publication statusPublished - 1988 Dec 30

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ASJC Scopus subject areas

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

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