State-to-State Dynamics of the Ne + HeH+ (v = 0, j = 0) → NeH+(v′, j′) + He Reaction

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2016-07, Vol.120 (27), p.4731-4741
• Main Authors: Koner, Debasish, Barrios, Lizandra, González-Lezana, Tomás, Panda, Aditya N
• Format: Article
• Language: English
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/acs.jpca.5b11477

The dynamics of the Ne + HeH+(v = 0, j = 0) → NeH+(v′, j′) + He reaction was analyzed in detail at the state-to-state level. A time-independent quantum mechanical (TIQM) method was applied to calculate rovibrational distributions and differential cross sections (DCSs), in comparison with quasi-classical trajectory and statistical quantum predictions. Possible changes in the dynamical mechanisms that define the process were also investigated as a function of the collision energy. At the lowest energy regime, the TIQM results produce a noticeably different cross section in comparison with previously reported time-dependent wave packet results. Although the statistical methods reproduce some dynamical features, especially as the energy increases, the marked preference for the forward scattering direction on the DCSs suggests that the reaction mainly follows a direct mechanism.