Real wave packet and quasiclassical trajectory studies of the H⁺+ LiH reaction

Abstract

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.

Quasi-classical trajectory study of the adiabatic reactions occurring on the two lowest-lying electronic states of the LiH2+ system

“…25 along with our QCT results. For clarity, only the quantum results of Bulut et al are shown, since it was already shown that they agreed with the classical ones, 25 as is confirmed by our calculations. It is clear from this figure that (i) classical calculations are adequate in describing this reaction, as long as the resonance structure is of no concern, and (ii) the reaction does not show any threshold.…”

“…25 is already available (and an analogous study is being published for the reverse reaction 40 ) we limit ourselves to show that our QCT results fully agree with those of ref. 25. This is shown in Fig.…”

“…These reactions have already been considered in previous quantum [23][24][25] and QCT 25 studies. The authors of ref.…”

“…supercomputing center for having allowed the use of its computational facilities and Luis Ban˜ares for having provided the results of ref. 25.…”

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

“…In a detailed study of the plausible lithium chemistry in the early universe, Stancil and coworkers (Stancil et al 1996) proposed that the LiH molecule may have contributed to the formation of the first condensed structures of the universe. Because of the potential astrophysical importance of the LiH molecule, the dynamical processes that lead to its destruction and formation have been the subject of several theoretical studies in recent years (Bulut et al 2008;Pino et al 2008;Wernli et al 2009;Bovino et al 2010Bovino et al , 2011Aslan et al 2012;Roy & Mahapatra 2012;Jiang et al 2013a). In this work, we focus on the theoretical study of the LiH + H → H 2 + Li (1)…”