Koner Debasish, Barrios Lizandra, González-Lezana Tomás, Panda Aditya N
Department of Chemistry, Indian Institute of Technology , Guwahati 781039, India.
Instituto de Física Fundamental, IFF-CSIC , Serrano 123, Madrid 28006, Spain.
J Phys Chem A. 2016 Jul 14;120(27):4731-41. doi: 10.1021/acs.jpca.5b11477. Epub 2016 Mar 14.
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.
在态-态水平上详细分析了Ne + HeH(+)(v = 0, j = 0) → NeH(+)(v', j') + He反应的动力学。应用与时间无关的量子力学（TIQM）方法来计算振转分布和微分截面（DCS），并与准经典轨迹和统计量子预测结果进行比较。还研究了定义该过程的动力学机制随碰撞能量的可能变化。在最低能量区域，与先前报道的含时波包结果相比，TIQM结果产生了明显不同的截面。尽管统计方法再现了一些动力学特征，特别是随着能量增加时，但DCS上对前向散射方向的明显偏好表明该反应主要遵循直接机制。
