Chemical Physics ( IF 2.0 ) Pub Date : 2017-11-11 , DOI: 10.1016/j.chemphys.2017.11.004 Qingyong Meng
To study the dynamics resonances of the Cl + HD reaction which was proposed to proceed via abstraction mechanism with no clear resonances, we perform dynamics calculations by the multiconfiguration time-dependent Hartree (MCTDH) method based on recently developed neural-networks potential energy surface (Science 347 (2015), 60). The HD molecule in (GS), (EX1), (EX2), and (EX3) states is used for the reactant. For GS, no distinctive resonance peak is found, while for EX1 two distinctive peaks at kinetics energies of and eV are investigated. These resonance peaks are well consistent with the previous results (Science 347 (2015), 60). Moreover, the present MCTDH calculations predict well-marked resonance peaks at , and eV for EX2 and EX3, which indicates that anticipation of the chemical bond softening model (Science 327 (2010), 1501) is confirmed in this work.
中文翻译:
基于神经网络势能面的Cl + HD反应的反应散射MCTDH研究
为了研究通过抽象机制进行的Cl + HD反应的动力学共振(没有清晰的共振),我们基于最近开发的神经网络势能面(MCTDH),通过多配置时变哈特里特(MCTDH)方法进行动力学计算(科学 347(2015),60)。高清分子 (GS), (EX1), (EX2),以及 (EX3)状态用于反应物。对于GS,没有发现独特的共振峰,而对于EX1,在动能为2时有两个独特的峰。 和 eV被调查。这些共振峰与先前的结果非常吻合(Science 347(2015),60)。此外,目前的MCTDH计算可预测在以下位置标记清晰的共振峰, 和 EX2和EX3的eV,表明在这项工作中证实了化学键软化模型的预期(Science 327(2010),1501)。