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Quasiclassical trajectory study of the reaction H-2+OH->H2O+H: Comparison with quantum results

Abstract:

We report a study on the reaction H2 + OH ↔ H2O + H by computing quasiclassical trajectories on the same potential-energy surface as recent exact quantum scattering calculations. We calculate reagent state-selected cross-sections and J = 0 probabilities, J = 0 total cumulative probabilities and thermal rate constants. We performed a rigorous comparison with quantum results, both exact (J = 0 probabilities) and approximate (cross-sections and rate constants). Generally, quantum and QCT results...

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Publication status:
Published

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Publisher copy:
10.1039/a605699g

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS
Volume:
93
Issue:
5
Pages:
841-846
Publication date:
1997-03-07
DOI:
EISSN:
1364-5455
ISSN:
0956-5000
Source identifiers:
52957
Language:
English
Pubs id:
pubs:52957
UUID:
uuid:069ed376-04e1-4b34-bf93-ee35853544da
Local pid:
pubs:52957
Deposit date:
2013-11-17

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