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On the dynamics of the H(+) + D2(v=0, j=0) --> HD + D(+) reaction: A comparison between theory and experiment

AuthorsCarmona-Novillo, Estela ; González-Lezana, Tomás ; Roncero, Octavio ; Honvault, Pascal; Launay, Jean-Michel; Bulut, Niyazi; Aoiz, F. Javier ; Bañares, Luis; Trottier, Alexandre; Wrede, Eckart
Hydrogen ions
Ion-molecule collisions
Ion-molecule reactions
Quantum chemistry
Reaction kinetics theory
Rydberg states
[PACS] Ion-molecule, ion-ion, and charge-transfer chemical reactions
Issue Date3-Jan-2008
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 128(1): 014304 (2008)
AbstractThe H(+) + D2(v=0,j=0) --> HD + D(+) reaction has been theoretically investigated by means of a time independent exact quantum mechanical approach, a quantum wave packet calculation within an adiabatic centrifugal sudden approximation, a statistical quantum model, and a quasiclassical trajectory calculation. Besides reaction probabilities as a function of collision energy at different values of the total angular momentum, J, special emphasis has been made at two specific collision energies, 0.1 and 0.524 eV. The occurrence of distinctive dynamical behavior at these two energies is analyzed in some detail. An extensive comparison with previous experimental measurements on the Rydberg H atom with D2 molecules has been carried out at the higher collision energy. In particular, the present theoretical results have been employed to perform simulations of the experimental kinetic energy spectra.
Description15 pages, 12 figures, 2 tables.-- PACS nr.: 82.30.Fi.
Publisher version (URL)http://dx.doi.org/10.1063/1.2812555
Appears in Collections:(CFMAC-IFF) Artículos
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