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  • Title: Quasi-classical trajectory study of the Ne + H2(+) → NeH(+) + H reaction based on global potential energy surface.
    Author: Xiao J, Yang CL, Tong XF, Wang MS, Ma XG.
    Journal: J Phys Chem A; 2011 Mar 10; 115(9):1486-92. PubMed ID: 21322539.
    Abstract:
    Using the multireference configuration interaction method with a Davidson correction and a large orbital basis set (aug-cc-pVQZ), we obtain an energy grid that includes 32 038 points for the construction of a new analytical potential energy surface (APES) for the Ne + H(2)(+) → NeH(+) + H reaction. The APES is represented as a many-body expansion containing 142 parameters, which are fitted from 31 000 ab initio energies using an adaptive nonlinear least-squares algorithm. The geometric characteristics of the reported APES and the one presented here are also compared. On the basis of the APES we obtained, reaction cross sections are computed by means of quasi-classical trajectory (QCT) calculations and compared with the experimental and theoretical data in the literature.
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