caa a22 4500 445868430 CHVBK 20180317145505.0 cr unu---uuuuu 170323e20110101xx s 000 0 eng 10.1140/epjd/e2010-10133-0 doi (NATIONALLICENCE)springer-10.1140/epjd/e2010-10133-0 Theoretical study of the dynamics for the H + LiH ( v [Elektronische Daten] 0, j = 0) $\to$ H 2 + Li reaction and its isotopic variants [Y. F. Liu, X. H. He, D. H. Shi, J. F. Sun] 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 etal.[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. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 Liu Y. F. Department of Physics, Henan Normal University, 453007, Xinxiang, P.R. China aut He X. H. Department of Physics, Henan Normal University, 453007, Xinxiang, P.R. China aut Shi D. H. Department of Physics, Henan Normal University, 453007, Xinxiang, P.R. China aut Sun J. F. Department of Physics, Henan Normal University, 453007, Xinxiang, P.R. China aut The European Physical Journal D Springer-Verlag 61/2(2011-01-01), 349-353 1434-6060 61:2<349 2011 61 10053 https://doi.org/10.1140/epjd/e2010-10133-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2010-10133-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Liu Y. F. Department of Physics, Henan Normal University, 453007, Xinxiang, P.R. China aut NATIONALLICENCE 700 1- He X. H. Department of Physics, Henan Normal University, 453007, Xinxiang, P.R. China aut NATIONALLICENCE 700 1- Shi D. H. Department of Physics, Henan Normal University, 453007, Xinxiang, P.R. China aut NATIONALLICENCE 700 1- Sun J. F. Department of Physics, Henan Normal University, 453007, Xinxiang, P.R. China aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 61/2(2011-01-01), 349-353 1434-6060 61:2<349 2011 61 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer