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

Satoshi Yabushita, Keiji Morokuma

Research output: Contribution to journalArticle

63 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)518-524
Number of pages7
JournalChemical Physics Letters
Volume175
Issue number5
DOIs
Publication statusPublished - 1990 Dec 21
Externally publishedYes

ASJC Scopus subject areas

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

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