Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I. Ã state dissociation

Peng Zhang, Stephan Irle, Keiji Morokuma, Gregory S. Tschumper

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

The mechanism of photodissociation of the vinyl radical, C 2H3 was studied with high-level ab initio methods. Geometry optimizations of stationary points and surface crossing seams were performed with complete active space self-consistent field method. Both internal conversion and intersystem crossing channels which bring the excited vinyl radical down to ground state potential energy surface were identified.

Original languageEnglish
Pages (from-to)6524-6538
Number of pages15
JournalJournal of Chemical Physics
Volume119
Issue number13
DOIs
StatePublished - Oct 1 2003
Externally publishedYes

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