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

Satoshi Yabushita, Keiji Morokuma

研究成果: Article査読

91 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)517-521
ページ数5
ジャーナルChemical Physics Letters
153
6
DOI
出版ステータスPublished - 1988 12月 30
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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