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Title

A detailed quantum mechanical and quasiclassical trajectory study on the dynamics of the H(+) + H2 --> H2 + H(+) exchange reaction

AuthorsGonzález-Lezana, Tomás CSIC ORCID ; Roncero, Octavio CSIC ORCID ; Honvault, Pascal; Launay, Jean-Michel; Bulut, Niyazi; Aoiz, F. Javier CSIC ORCID; Bañares, Luis
KeywordsChemical exchanges
Association
Quantum chemistry
Positive ions
Hydrogen neutral molecules
Hydrogen ions
[PACS] Chemical exchanges (substitution, atom transfer, abstraction, disproportionation, and group exchange)
[PACS] Association, addition, insertion, cluster formation (chemical reactions)
Issue Date6-Sep-2006
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 125(9): 094314 (2006)
AbstractThe H(+) + H2 exchange reaction has been studied theoretically by means of a different variety of methods as an exact time independent quantum mechanical, approximate quantum wave packet, statistical quantum, and quasiclassical trajectory approaches. Total and state-to-state reaction probabilities in terms of the collision energy for different values of the total angular momentum obtained with these methods are compared. The dynamics of the reaction is extensively studied at the collision energy of E(coll) = 0.44 eV. Integral and differential cross sections and opacity functions at this collision energy have been calculated. In particular, the fairly good description of the exact quantum results provided by the statistical quantum method suggests that the dynamics of the process is governed by an insertion mechanism with the formation of a long-lived collision complex.
Description13 pages, 11 figures.-- PACS nrs.: 82.30.Hk; 82.30.Nr.
Publisher version (URL)http://dx.doi.org/10.1063/1.2336224
URIhttp://hdl.handle.net/10261/14378
DOI10.1063/1.2336224
ISSN0021-9606
Appears in Collections:(CFMAC-IFF) Artículos




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