Two‐dimensional reactive scattering with transmitted quantum trajectories
Two‐dimensional reactive scattering with transmitted quantum trajectories
复制标题
具有透射量子轨迹的二维反应散射
DOI：
10.1002/qua.24828
复制
发表时间：
2015
影响因子：
2.2
通讯作者：
Chia
中科院分区：
文献类型：
--
作者：
Chia
提出了一种简单易行的方法，通过传播传输量子轨道系综来研究含时反应动力学。在轨迹演化过程中，反射轨迹被逐渐移除，所有剩余的轨迹表示透射子系综。反射轨迹的去除过程避免了由反应物区域中的节点形成引起的数值不稳定性，并且允许传输轨迹的稳定长时间传播。将该方法应用于一个二维化学反应模型。用概率流的时间积分法计算了含时反应几率，得到了很好的计算结果。© 2014 Wiley Periodicals，Inc.
A simple and easy-to-implement method is presented for the study of time-dependent reaction dynamics by propagating an ensemble of transmitted quantum trajectories. During the trajectory evolution, reflected trajectories are gradually removed and all the remaining trajectories represent the transmitted subensemble. The removal process of reflected trajectories avoids numerical instabilities arising from node formation in the reactant region, and allows stable long-time propagation of transmitted trajectories. This method is applied to a two-dimensional model chemical reaction. Excellent computational results are obtained for the time-dependent reaction probabilities evaluated by the time integration of the probability flux. © 2014 Wiley Periodicals, Inc.