Quasiclassical Trajectory Calculations for the Reaction Ne + H 2 + → NeH + + H

• Published in: Bulletin of the Korean Chemical Society Vol. 32; no. 12; pp. 4210 - 4214
• Main Authors: Wang, Yuliang, Tian, Baoguo, Qu, Liangsheng, Chen, Juna, Li, Hui
• Format: Journal Article
• Language: Korean
• Published: 2011
• Subjects: Reaction stereo-dynamics; Vector correlations; Quasiclassical trajectory; Ne+{H_2}^+{\rightarrow}{NeH^+}+H$ reaction
• ISSN: 0253-2964; 1229-5949

Quasiclassical trajectory (QCT) calculations of Ne + ${H_2}^+$ reaction have been carried out on the adiabatic potential energy surface of the ground state $1^2$ A'. The reaction probability of the title reaction for J = 0 has been calculated, and the QCT result is consistent with the previous quantum mechanical wave packet result. Quasiclassical trajectory calculations of the four polarization-dependent differential cross sections have been carried out in the center of mass (CM) frame. The P(${\theta}_r$), P(${\phi}_r$) and P(${\theta}_r$, ${\phi}_r$) distributions, the k-k'-j' correlation and the angular distribution of product rotational vectors are presented in the form of polar plots. Due to the well in $1^2$ A' PES, the reagent vibrational excitation has greater influence on the polarization of the product rotational angular momentum vectors j' than the collision energy.