Theoretical study of the dynamics for the H + LiH (v = 0, j = 0) $\to$ H 2 + Li reaction and its isotopic variants

Abstract

Quasi-classical trajectory (QCT) method is carried out to calculate the dynamics of the H + LiH (v = 0, j = 0) $\to$ H2 + Li reaction and its isotopic variants based on the potential energy surface of the lowest $^2A'$ electronic state reported by Prudente et al. [Chem. Phys. Lett. 474, 18 (2009)]. The reaction cross-section, product rotational alignment parameter $\langle P_2$ ( $\vec{j'}$ $\cdot$ $\vec{k})\rangle$ and one generalized polarization-dependent differential cross-section (2π/σ)( $d\sigma_{00}$ /d $\omega_t$ ) are calculated. We found that different collision energies and mass factors show driving influence on the process of the reactions and product molecules H2 (HD, D2) polarization distribution, and the trend of the isotopic effects in the high collision energy range is different to that in the low collision energy range. The calculations are also interpreted in relation to the features of the underlying potential energy surface. A comparison between the title reactions and a barrier-less reaction F + HBr $\to$ FH + Br has been discussed in detail.