2026-09-14T05:57:09Zhttps://gredos.usal.es/oai/request

oai:gredos.usal.es:10366/1644892026-01-20T16:32:00Zcom_10366_138663com_10366_4512com_10366_3823col_10366_138665

Gómez Carrasco, Susana González Sánchez, Lola Roncero Villa, Octavio bulut, Niyazi Bañares, Luis Castillo, Jesús 2025-04-01T10:33:23Z 2025-04-01T10:33:23Z 2014 S. Gómez-Carrasco et al 2014 ApJ 784 55 1538-4357 http://hdl.handle.net/10366/164489 10.1088/0004-637X/784/1/55 [EN]The 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. application/pdf eng The American Astronomical Society Atribución 4.0 Internacional http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess Astrochemistry Early universe ISM Molecules Methods Numerical Molecular data Scattering State-to-state quantum wave packet dynamics of the LiH + H reaction on two AB initio potential energy surfaces info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion https://doi.org/10.1088/0004-637X/784/1/55 Astrophysical Journal 784 1