Ab initio potential energy surfaces for rotational excitation of CN product in the A-band photodissociation of ICN

Satoshi Yabushita, Keiji Morokuma

研究成果: Article査読

63 被引用数 (Scopus)

抄録

Potential energy surfaces of low-lying excited states of ICN have been calculated for linear and bent dissociation using the ab initio spin-orbit CI method with the effective spin-orbit Hamiltonian. Contrary to popular belief, all the relevant excited surfaces are bent in the Franck-Condon region and a conical intersection is found at a longer C-I distance, 2.70 Å. Based on the calculated surfaces, we propose a new model for the photodissociation dynamics.

本文言語English
ページ(範囲)518-524
ページ数7
ジャーナルChemical Physics Letters
175
5
DOI
出版ステータスPublished - 1990 12 21
外部発表はい

ASJC Scopus subject areas

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

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