Phys. Rev. Lett. 86, 1729 - 1732 (2001)Insertion and Abstraction Pathways in the Reaction O(1D2) + H2→OH+H |
F. Javier Aoiz1, Luis Bañares1, Jesús F. Castillo1, Mark Brouard2, Wolfgang Denzer2, Claire Vallance2, Pascal Honvault3, Jean-Michel Launay3, Abigail J. Dobbyn4, and Peter J. Knowles5
1Departamento de Química Física, Facultad de Química, Universidad Complutense, E–28040 Madrid, Spain
2The Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford, OX1 3QZ, United Kingdom
3PALMS, UMR 6627 du CNRS, Université de Rennes 1, Campus de Beaulieu, 35042 Rennes Cedex, France
4Department for Computation and Information, Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD, United Kingdom
5School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT, United Kingdom
Received 27 September 2000
Rigorous quantum dynamical calculations have been performed on the ground 1 1A′ and first excited 1 1A′′ electronic states of the title reaction, employing the most accurate potential energy surfaces available. Product rovibrational quantum state populations and rotational angular momentum alignment parameters are reported, and are compared with new experimental, and quasiclassical trajectory calculated results. The quantum calculations agree quantitatively with experiment, and reveal unequivocally that the 1 1A′′ excited state participates in the reaction.
©2001 The American Physical Society
URL: http://link.aps.org/abstract/PRL/v86/p1729
DOI: 10.1103/PhysRevLett.86.1729
PACS: 34.50.Lf, 34.50.Pi, 82.20.Pm
[ Abstract | Previous article | Next article | Issue 9 ]
About PROLA | Terms and Conditions | Subscriptions | Search | Help
Content in PROLA © 2008 by The American Physical Society All rights reserved. PROLA™ is a trademark of The American Physical Society. Use of APS online journals implies that the user has read and agrees to the Terms and Conditions in the Subscription Agreement.