Ab initio study of the O(1D) + CH4(X1A1)?OH(X2?) + CH3(X2A?2) reaction: Ground and excited potential energy surfaces
- Hernando, J. 13
- Millán, J. 2
- Sayós, R. 3
- González, M. 3
-
1
University of Twente
info
-
2
Universidad de La Rioja
info
-
3
Universitat de Barcelona
info
ISSN: 0021-9606
Year of publication: 2003
Volume: 119
Issue: 18
Pages: 9504-9512
Type: Article
More publications in: Journal of Chemical Physics
Abstract
A new ab initio study of reaction which focused not only on the description of the ground potential energy surfaces (PES) of the system, but also on the characterization of the first excited one, which also adiabatically correlate reactants and products was described. The study casts some light on those features of the 11A PES that could not be unambiguously described in previous works, due to limitations of the ab initio methods employed. Moreover, it was possible to analyze the role of the excited PESs of the system.