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

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→ H{sub 2} + 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.
Authors:
;  [1] ;  [2] ;  [3] ; ;  [4]
  1. Departamento de Química Física, Facultad de Química, Universidad de Salamanca, Plz. de los Caídos s/n, E-37008 Salamanca (Spain)
  2. Department of Physics, Firat University, 23169 Elazig (Turkey)
  3. Instituto de Física Fundamental, CSIC, C/ Serrano, 123, E-28006 Madrid (Spain)
  4. Departamento de Química Física I, Facultad de Ciencias Químicas (Unidad Asociada de I-D-i al CSIC), Universidad Complutense de Madrid, E-28040 Madrid (Spain)
Publication Date:
OSTI Identifier:
22351495
Resource Type:
Journal Article
Resource Relation:
Journal Name: Astrophysical Journal; Journal Volume: 784; Journal Issue: 1; Other Information: Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 79 ASTROPHYSICS, COSMOLOGY AND ASTRONOMY; ANGULAR MOMENTUM; COLLISIONS; COMPUTERIZED SIMULATION; HYDROGEN; INTEGRAL CROSS SECTIONS; LITHIUM HYDRIDES; MOLECULES; PROBABILITY; REACTION KINETICS; SCATTERING; SUDDEN APPROXIMATION; TIME DEPENDENCE; UNIVERSE; WAVE PACKETS