Quantum dynamics study of the K+HF(v=0-2, j=0) -> KF + H reaction and comparison with quassiclassical trajectory results
- Mayneris, J. 3
- Martínez, R. 4
- Hernando, J. 2
- Gray, S.K. 1
- González, M. 3
-
1
Argonne National Laboratory
info
-
2
Universitat Autònoma de Barcelona
info
-
3
Universitat de Barcelona
info
-
4
Universidad de La Rioja
info
ISSN: 0021-9606
Any de publicació: 2008
Volum: 128
Número: 14
Pàgines: 144302
Tipus: Article
Altres publicacions en: Journal of Chemical Physics
Projectes relacionats
Resum
Extensive quantum real wave packet calculations within the helicity decoupling approximation are used to analyze the influence of the HF vibrational excitation on the K+HF (v=0-2,j=0) →KF+H reaction. Quantum reaction probabilities P and reaction cross sections are compared with corresponding quasiclassical trajectory (QCT) results. Disregarding threshold regions for v=0 and 1 (v=2 has no threshold), both approaches lead to remarkably similar results, particularly for , validating the use of the QCT method for this system. When moving from v=0 to v=1 there is a large increase in P and , as expected for a late barrier system. For v=2 the reaction becomes exoergic and P≈0.95 (with the exception of large total angular momenta where centrifugal barriers play a role). While substantial vibrational enhancement of the reactivity is thus seen, it is still quite less than that inferred from experimental data in the intermediate and high collision energy ranges. The origin of this discrepancy is unclear. © 2008 American Institute of Physics.