Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
 
Isotopic Effect on Stereodynamics of the Reactions H + NeH+/H + NeD+/H + NeT+
Jinghan ZouShuhui YinMingxing GuoXuesong XuLi CheLei LiHong Gao
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2013 Volume 86 Issue 4 Pages 472-478

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Abstract

Using a new 3D adiabatic potential energy surface constructed by Lv et al. (S.-J. Lv, P.-Y. Zhang, K.-L. Han, G.-Z. He, J. Chem. Phys. 2010, 132, 014303), the product polarizations in the reactions H + NeH+/NeD+/NeT+ → H2+/HD+/HT+ + Ne are studied by employing a quasi-classical trajectory method. The distributions of P(θr), P(φr), P(θr, φr) and PDDCSs are calculated at the collision energies of 0.5 and 20 kcal mol−1. The influence of isotope substitution on the product polarization is revealed. The isotopic effect may be attributed to the difference in the mass factor in the title reactions. The noteworthy effect of the potential well on stereodynamics for the title reactions are observed and discussed in the paper.

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© 2013 The Chemical Society of Japan
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