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

Published

Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Zhang, P; Irle, S; Morokuma, K; Tschumper, GS

Published Date

  • October 1, 2003

Published In

Volume / Issue

  • 119 / 13

Start / End Page

  • 6524 - 6538

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.1604378

Citation Source

  • Scopus