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Cumulative reaction probabilities: a comparison between quasiclassical and quantum mechanical results

Abstract:

This article presents a quasiclassical trajectory (QCT) method for determining the cumulative reaction probability (CRP) as a function of the total energy. The method proposed is based on a discrete sampling using integer values of the total and orbital angular momentum quantum numbers for each trajectory and on the development of equations that have a clear counterpart in the quantum mechanical (QM) case. The calculations comprise cumulative reaction probabilities at a given total angular mo...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Publisher's version

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Publisher copy:
10.1063/1.2353837

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Institution:
University of Oxford
Role:
Author
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Institution:
University of Oxford
Department:
Mathematical, Physical & Life Sciences Division - Chemistry - Physical and Theoretical Chemistry Laboratory
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Author
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Institution:
Universidad Complutense, Madrid, Spain
Role:
Author
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Institution:
Universidad Politécnica, Madrid, Spain
Department:
Departamento de Qumica y Bioqumica, ETS Ingenieros de Montes
Role:
Author

Contributors

Institution:
University of Oxford
Research group:
Brouard Group: Gas Phase Reaction Dynamics
Department:
Mathematical, Physical & Life Sciences Division - Chemistry - Physical and Theoretical Chemistry Laboratory
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Funding agency for:
F. J. Aoiz
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Funding agency for:
J. F. Castillo
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Publisher:
American Institute of Physics Publisher's website
Journal:
Journal of Chemical Physics Journal website
Volume:
125
Issue:
14
Pages:
Article: 144105
Publication date:
2006-10-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:0ceb88c1-d91c-4781-8509-0647e3e608a6
Local pid:
ora:1734

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