Abstract
A time-dependent wave packet dynamics study of the H + Li2 reaction has been performed on the novel HLi2(X2A′) potential energy surface [Y.Z. Song, Y.Q. Li, S.B. Gao, Q.T. Meng, Eur. Phys. J. D 68, 1 (2014)]. The v-dependent reaction probabilities and integral cross sections are presented as a function of collision energies. From the v-dependent behaviour of integral cross sections, it can be seen that the vibrational excitation of the reactant Li2 hinders the reactivity at low collision energies. Furthermore, the comparison of j-dependent reaction probabilities indicates that Li2 rotation also hinders the reaction.
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Gao, S., Zhang, J., Song, Y. et al. Cross sections for vibrational inhibition at low collision energies for the reaction H + Li2(X1Σ +g ) → Li + LiH (X1Σ+). Eur. Phys. J. D 69, 111 (2015). https://doi.org/10.1140/epjd/e2015-50772-9
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DOI: https://doi.org/10.1140/epjd/e2015-50772-9