Real wave packet and quasiclassical trajectory studies of the H+ + LiH reaction.
Time-dependent real wave packet (RWP) and quasiclassical trajectory (QCT) calculations have been carried out to study the H(+) + LiH reaction on the ab initio potential-energy surface of Martinazzo et al. [J. Chem. Phys., 2003, 119, 11241]. Total initial state-selected and final state-resolved reaction probabilities for the two possible reaction channels, H(2)(+) + Li and LiH + H(+), have been calculated for total angular momentum J=0 at a broad range of collision energies. Integral cross sections and thermal rate coefficients have been calculated using the QCT method and from the corresponding J=0 RWP reaction probabilities by means of a capture model. The calculated thermal rate coefficients are found to be nearly independent of temperature in the 100-500 K interval with a value of approximately 10(-9) cm(3) s(-1), which is in good agreement with estimates used in evolutionary models of early-Universe lithium chemistry. The RWP results are found to be in good agreement overall with the corresponding QCT calculations.
Bulut
N
N
Departamento de Química Física I, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040, Madrid, Spain.
Castillo
J F
JF
Aoiz
F J
FJ
Bañares
L
L
D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry*; D008094:Lithium / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D013997:Time Factors
D006859:Hydrogen; D008094:Lithium