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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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