The Time Evolution of the Trajectories After the Selectivity in a Symmetric Potential Energy Surface with a Post-transition-state Bifurcation
The Time Evolution of the Trajectories After the Selectivity in a Symmetric Potential Energy Surface with a Post-transition-state Bifurcation
复制标题
具有后过渡态分岔的对称势能面选择性后轨迹的时间演化
DOI：
10.1134/s1560354721060137
复制
发表时间：
2021
影响因子：
1.4
通讯作者：
S. Wiggins
中科院分区：
文献类型：
--
作者：
Doug Haigh;M. Katsanikas;M. Agaoglou;S. Wiggins
选择性是化学反应动力学中的一个重要现象。这可以通过访问一个或另一个井的轨迹与具有两个顺序索引1鞍座和两个井（顶部井和底部井）的势的系统中轨迹总数的分支比率来量化。在我们的例子中，相对分支比是1:1因为势能面是对称的。近年来，人们对这类系统的输运机制和轨迹行为进行了研究。本文利用周期分轨曲面研究了选择性随能量变化后的时间演化。我们研究了在不同能量值的情况下，轨迹第一次到达井顶或井底区域后会发生什么。我们回答了一个自然的问题：这些轨迹的命运是什么？
Selectivity is an important phenomenon in chemical reaction dynamics. This can be quantified by the branching ratio of the trajectories that visit one or the other well to the total number of trajectories in a system with a potential with two sequential index-1 saddles and two wells (top well and bottom well). In our case, the relative branching ratio is 1:1 because of the symmetry of our potential energy surface. The mechanisms of transport and the behavior of the trajectories in this kind of systems have been studied recently. In this paper we study the time evolution after the selectivity as energy varies using periodic orbit dividing surfaces. We investigate what happens after the first visit of a trajectory to the region of the top or the bottom well for different values of energy. We answer the natural question: What is the destiny of these trajectories?
影响因子：
15
作者：
Thomas, Jacqueline B.;Waas, Jack R.;Harmata, Michael;Singleton, Daniel A.
通讯作者：
Singleton, Daniel A.
具有后过渡态分岔的对称势能面选择性的相空间机制
影响因子：
2.8
作者：
Agaoglou M
通讯作者：
Agaoglou M
影响因子：
3.3
作者：
Rehbein, Julia;Carpenter, Barry K.
通讯作者：
Carpenter, Barry K.