Abstract
Based on the new potential energy surface [G.Verbockhaven, C. Sanz, G.C. Groenenboom, O. Roncero, J. Chem. Phys. 122 (2005) 204307] constructed by means of the multireference configuration interaction, the influence of the reagent vibrational excitation on the Ca+HCl reaction has been investigated by the quasi-classical trajectory method. The vibrational level and rotational level of the reactant molecule are taken as v=0–2 and j=0 respectively. The polarization-dependent generalized differential cross sections (PDDCSs) and alignments of the product rotational angular momentum for all reactions are reported. The calculation results show that the vibrational quantum number has a considerable influence on the distribution of the k–j′ vector correlation, The CaCl product mainly tends to the backward scattering for v>0, the effects of initial vibrational excited state of reactant molecule on PDDCSs are also revealed.
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