Effect of ro-vibrational excitation of NeH+ on the stereodynamics for the reactions H+NeH+ (v = 1−3, j = 1,3,5) → H+2 + Ne

Abstract

The stereodynamics of the abstraction reaction H+NeH+ (v = 1−3, j = 1,3,5) → H+2+Ne is studied theoretically with a quasi-classical trajectory method on a new ab initio potential energy surface [Lü S J, Zhang P Y, Han K L and He G Z 2012 J. Chem. Phys. 132 014303]. The effects of vibrational and rotational excitation of reagent molecules on the polarization of the product are investigated. The reaction cross sections, the distributions of P(θr), P(φr), and polarization-dependent differential cross sections (PDDCSs) are calculated. The obtained cross sections indicate that the title reaction is a typical barrierless atom (ion)—ion (molecule) reaction. The initial vibrational excitation and rotational excitation of reagent molecules have distinctly different influences on stereodynamics of the title reaction, and the possible reasons for the differences are presented.