Photofragmentation dynamics study of ArBr$$_2$$ $$(v=16,\ldots ,25)$$ using two theoretical methods: trajectory surface hopping and quasiclassical trajectories
Photofragmentation dynamics study of ArBr$$_2$$ $$(v=16,\ldots ,25)$$ using two theoretical methods: trajectory surface hopping and quasiclassical trajectories
复制标题
使用两种理论方法对 ArBr$$_2$$ $$(v=16,ldots ,25)$$ 进行光碎裂动力学研究：轨迹表面跳跃和准经典轨迹
DOI：
10.1140/epjd/s10053-022-00392-9
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发表时间：
2022
期刊：
影响因子：
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通讯作者：
Martens, Craig C.
中科院分区：
文献类型：
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作者：
García-Alfonso, Ernesto;Márquez-Mijares, Maykel;Rubayo-Soneira, Jesús;Halberstadt, Nadine;Janda, Kenneth C.;Martens, Craig C.
范德华配合物的振动预解离一直是使用广泛的理论和实验方法进行研究的对象，产生了大量的结果。我们这里重点关注 ArBr() 系统。在其研究中，我们采用了两种重要的理论方法：轨迹表面跳跃（TSH）和准经典轨迹方法（QCTM）。在第一种情况下，系统的动力学在与量子分子振动状态相对应的势能表面（PES）上再现。还包括跳跃到其他振动表面的可能性，这可能导致范德华键解离。另一方面，第二种情况包括在单个势能表面上传播动力学。我们将动力学机制纳入 TSH 方法中，以便更好地比较复合物的演化。这两种方法都使我们能够研究 ArBras 的动力学行为以及几个可观测值。我们计算 Br 的寿命、出口通道、旋转能量和最大角动量 ()。我们将我们的结果与以前的实验和理论工作进行比较，并报告以前未考虑过的情况的新结果。图形摘要
The vibrational predissociation of van der Waals complexes has been the object of study using a wide range of theoretical and experimental methods, producing a large number of results. We focus here on the ArBr() system. For its study, we employ two important theoretical methods: the trajectory surface hopping (TSH) and the quasiclassical trajectory method (QCTM). In the first case, the dynamics of the system are reproduced on a potential energy surface (PES) corresponding to quantum molecular vibrational states. The possibility of hopping to other vibrational surfaces is also included, which can then lead to van der Waals bond dissociation. On the other hand, the second case consists of propagating the dynamics over a single potential energy surface. We incorporate the kinetic mechanism into the TSH method for better comparison of the evolution of the complex. Both methods allow us to study the dynamical behavior of the ArBras well as several observables. We compute the lifetime, exit channel, rotational energy, and maximum angular momentum () of Br. We compare our results with previous experimental and theoretical work and also report new results for cases that have not previously been considered.Graphical abstract