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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

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Publisher copy:
10.1063/1.2353837

Authors


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Institution:
University of Oxford
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
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Institution:
Universidad Complutense, Madrid, Spain
Role:
Author
More by this author
Institution:
Universidad Politécnica, Madrid, Spain
Department:
Departamento de Qumica y Bioqumica, ETS Ingenieros de Montes
Role:
Author

Contributors

Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Research group:
Brouard Group: Gas Phase Reaction Dynamics
More from this funder
Name:
Program Ramón y Cajal
Funding agency for:
Castillo, J
Grant:
CTQ2005-08493-C01-01
More from this funder
Name:
University Complutense
Funding agency for:
Aoiz, F
Grant:
CTQ2005-08493-C01-01
More from this funder
Name:
Spanish Ministry of Education and Science
Funding agency for:
Aoiz, F
Castillo, J
Sáez Rábanos, V
Grant:
CTQ2005-08493-C01-01
CTQ2005-08493-C01-01
CTQ2005-08493-C01-01
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Name:
Engineering and Physical Sciences Research Council
Funding agency for:
Brouard, M
Publisher:
American Institute of Physics
Journal:
Journal of Chemical Physics More from this journal
Volume:
125
Issue:
14
Article number:
144105
Publication date:
2006-10-01
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Language:
English
Keywords:
Subjects:
UUID:
uuid:0ceb88c1-d91c-4781-8509-0647e3e608a6
Local pid:
ora:1734
Deposit date:
2008-03-14

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