Theoretical study of the dynamics for the H + Li H ( v = 0, j = 0) $\to$ H2 + Li reaction and its isotopic variants |
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Authors: | Y F Liu X H He D H Shi J F Sun |
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Institution: | (1) School of Physics, Shandong University, Jinan, 250100, China |
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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¢^2A' electronic state reported by Prudente et al. Chem. Phys. Lett. 474, 18 (2009)]. The reaction cross-section,
product rotational alignment parameter áP2\langle P_2 ((j¢)\vec]\vec{j'}
·\cdot
(k)\vec])?\vec{k})\rangle and
one generalized polarization-dependent differential cross-section (2π/σ)(ds00d\sigma_{00}/d
wt\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. |
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Keywords: | |
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