2013 Volume 86 Issue 4 Pages 472-478
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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