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Title

State-to-state quantum wave packet dynamics of the LiH + H reaction on two AB initio potential energy surfaces

AuthorsGómez Carrasco, Susana ; González-Sánchez, L.; Bulut, N.; Roncero, Octavio ; Bañares, L.; Castillo, J.F.
KeywordsISM: molecules
Early universe
Methods: numerical
Molecular data
Scattering
Astrochemistry
Issue Date4-Mar-2014
PublisherAmerican Astronomical Society
CitationAstrophysical Journal 784: 55 (2014)
AbstractThe dynamics and kinetics of the LiH + H reaction have been studied by using an accurate quantum reactive time-dependent wave packet method on the ab initio ground electronic state potential energy surfaces (PES) developed earlier. Reaction probabilities for the two possible reaction channels, the LiH + H→ H2 + Li depletion process and the LiH + H→H + LiH hydrogen exchange reaction, have been calculated from 1 meV up to 1.0 eV collision energies for total angular momenta J from 0 to 80. State-to-state and total integral cross sections for the LiH-depletion and H-exchange channels of the reaction have been calculated over this collision energy range. It is found that the LiH-depletion channel is dominant in the whole range of collision energies for both PESs. Accurate total rate coefficients have been calculated on both surfaces from 100 K to 2000 K and are significantly larger than previous empirical estimates and previous J-shifting results. In addition, the present accurate calculations present noticeable differences with previous calculations using the centrifugal sudden approximation. © 2014. The American Astronomical Society. All rights reserved.
Description8 pags.; 7 figs.; 1 tab.
Publisher version (URL)http://dx.doi.org/10.1088/0004-637X/784/1/55
URIhttp://hdl.handle.net/10261/113358
DOI10.1088/0004-637X/784/1/55
Identifiersdoi: 10.1088/0004-637X/784/1/55
issn: 0004-637X
Appears in Collections:(CFMAC-IFF) Artículos
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