State-to-state quantum wave packet dynamics of the LiH + H reaction on two AB initio potential energy surfaces
- Departamento de Química Física, Facultad de Química, Universidad de Salamanca, Plz. de los Caídos s/n, E-37008 Salamanca (Spain)
- Department of Physics, Firat University, 23169 Elazig (Turkey)
- Instituto de Física Fundamental, CSIC, C/ Serrano, 123, E-28006 Madrid (Spain)
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.
- OSTI ID:
- 22351495
- Journal Information:
- Astrophysical Journal, Vol. 784, Issue 1; Other Information: Country of input: International Atomic Energy Agency (IAEA); ISSN 0004-637X
- Country of Publication:
- United States
- Language:
- English
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