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  • Title: Time-dependent quantum wave packet study of the Ar+H2+→ArH(+)+H reaction on a new ab initio potential energy surface for the ground electronic state (1(2)A').
    Author: Hu M, Xu W, Liu X, Tan R, Li H.
    Journal: J Chem Phys; 2013 May 07; 138(17):174305. PubMed ID: 23656132.
    Abstract:
    A new global potential energy surface for the ground electronic state (1(2)A') of the Ar+H2(+)→ArH(+)+H reaction has been constructed by multi-reference configuration interaction method with Davidson correction and a basis set of aug-cc-pVQZ. Using 6080 ab initio single-point energies of all the regions for the dynamics, a many-body expansion function form has been used to fit these points. The quantum reactive scattering dynamics calculations taking into account the Coriolis coupling (CC) were carried out on the new potential energy surface over a range of collision energies (0.03-1.0 eV). The reaction probabilities and integral cross sections for the title reaction were calculated. The significance of including the CC quantum scattering calculation has been revealed by the comparison between the CC and the centrifugal sudden approximation calculation. The calculated cross section is in agreement with the experimental result at collision energy 1.0 eV.
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