Effect of ro-vibrational excitation of NeH⁺ on the stereodynamics forthe reactions H+NeH⁺ (v=1-3, j=1, 3, 5)→ H₂⁺+Ne

The stereodynamics of the abstraction reaction H+NeH⁺ (v=1-3, j=1, 3, 5)→ H₂⁺+Ne is studied theoretically with 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 product are investigated. The reaction cross sections, the distributions of P(θ_r), P(φ_r), 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 title reaction, and the possible reasons for the differences are presented.