A QCT study of the cross section, energy and angular distributions of the OH+D2 -> HOD+D reaction at ET=0.28 eV on the YZCL2 surface.
- Sierra, J.D. 1
- Enríquez, P.A. 1
- Troya, D. 2
- González, M. 3
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1
Universidad de La Rioja
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2
Virginia Tech - Wake Forest University
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3
Universitat de Barcelona
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ISSN: 0009-2614
Datum der Publikation: 2004
Ausgabe: 399
Nummer: 4
Seiten: 527-533
Art: Artikel
Andere Publikationen in: Chemical Physics Letters
Zusammenfassung
Reaction cross-section, product energy and angular distributions for the OH + D 2 → HOD + D reaction have been calculated using the quasiclassical trajectory method with the recently developed YZCL2 potential energy surface at 0.28 eV collision energy. Although the calculated cross-section, σ r = 0.077 ± 0.002 Å 2, underestimates the experimental value, σ r = 0.22 ± 0.05 Å 2, it compares better with experiment than earlier surfaces. Calculated HOD vibrational distributions, product translational and angular distributions are also compared with experiments and with estimates of earlier surfaces. Overall, the YZCL2 surface provides a somewhat better match with experiments than earlier surfaces, but integration of trajectories is about one thousand times slower. © 2004 Elsevier B.V. All rights reserved.