Ab Initio Theoretical Studies of Potential Energy Surfaces in the Photodissociation of the Vinyl Radical. I. Ã State Dissociation

Author

Peng Zhang
Stephan Irle
Keiji Morokuma
Gregory S. Tschumper, Missouri University of Science and TechnologyFollow

Abstract

The mechanism of photodissociation of the vinyl radical, C₂H₃ 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.

Recommended Citation

P. Zhang et al., "Ab Initio Theoretical Studies of Potential Energy Surfaces in the Photodissociation of the Vinyl Radical. I. Ã State Dissociation," Journal of Chemical Physics, vol. 119, no. 13, pp. 6524 - 6538, American Institute of Physics, Oct 2003.

The definitive version is available at https://doi.org/10.1063/1.1604378

Department(s)

Chemistry

Publication Status

Available Access

International Standard Serial Number (ISSN)

0021-9606

Document Type

Article - Journal

Document Version

Final Version

File Type

text

Language(s)

English

Rights

© 2024 American Institute of Physics, All rights reserved.

Publication Date

01 Oct 2003