Ab initio potential energy surfaces and trajectory studies of A-band photodissociation dynamics: ICN →I+CN and I +CN

Yoshiaki Amatatsu, Satoshi Yabushita, Keiji Morokuma

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Abstract

The current research aims to present a novel scenario of the photodissociation of ICN in the A continuum. Ab initio spin-orbit configuration interaction computation were made to determine the potential energy surfaces (PES's). The rotational distribution of the CN fragments was replicated well. The mechanism of the rotational excitation was found closely related with the shape of PES's. The product CN vibration excitation was resolved by the configuration of PES's with respect to CN distance. It was observed that the CN fragments rendered by photolysis in the medium energy section was vibrationally cold while the CN fragments on 3Π1 were slightly vibrationally excited.

Original languageEnglish
Pages (from-to)4894-4909
Number of pages16
JournalJournal of Chemical Physics
Volume100
Issue number7
DOIs
Publication statusPublished - 1994 Apr 1
Externally publishedYes

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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