STATE-TO-STATE QUANTUM WAVE PACKET DYNAMICS OF THE LiH plus H REACTION ON TWO AB INITIO POTENTIAL ENERGY SURFACES

被引:18
作者
Gomez-Carrasco, S. [1 ]
Gonzalez-Sanchez, L. [1 ]
Bulut, N. [2 ]
Roncero, O. [3 ]
Banares, L. [4 ]
Castillo, J. F. [4 ]
机构
[1] Univ Salamanca, Fac Quim, Dept Quim Fis, E-37008 Salamanca, Spain
[2] Firat Univ, Dept Phys, TR-23169 Elazig, Turkey
[3] CSIC, Inst Fis Fundamental, E-28006 Madrid, Spain
[4] Univ Complutense Madrid, Fac Ciencias Quim, Dept Quim Fis 1, Unidad Asociada IDi CSIC, E-28040 Madrid, Spain
关键词
astrochemistry; early universe; ISM: molecules; methods: numerical; molecular data; scattering; REAGENT VIBRATIONAL-EXCITATION; EARLY UNIVERSE CONDITIONS; COLLISION ENERGY; H+HLI SCATTERING; REACTION H+LIH; MOLECULES; CHEMISTRY; (1)SIGMA(+))+H; RESONANCES; OPERATOR;
D O I
10.1088/0004-637X/784/1/55
中图分类号
P1 [天文学];
学科分类号
0704 ;
摘要
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-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.
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页数:8
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