Chemical Physics Letters ( IF 2.8 ) Pub Date : 2019-12-28 , DOI: 10.1016/j.cplett.2019.137043 Xiaolin Wang , Yujun Zheng , Huan Yang
The quasiclassical trajectory method is used to calculate the dynamics of the reaction H + LiH for both reaction channels. The initial state-selected and energy-resolved integral cross-sections, differential cross-sections, and state distributions of the products are investigated in the collision energy range 0.02–0.56 eV. Results show that both vibrational and rotational excitations reduce the reactivity of the LiH depletion (R1) channel but promote that of the H exchange (R2) channel. Forward scattering is prominent in the R1 channel, but backscattering is slightly favored in the R2 channel. The influence of vibrational excitation is reduced at higher energies.
中文翻译:
LiH振动激发对反应H(S)+ LiH(X)在新的势能面上
准经典轨迹方法用于计算两个反应通道的反应H + LiH的动力学。在0.02-0.56 eV的碰撞能量范围内研究了产品的初始状态选择和能量分解的积分截面,微分截面以及状态分布。结果表明,振动和旋转激发都降低了LiH耗尽(R1)通道的反应性,但促进了H交换(R2)通道的反应性。前向散射在R1通道中很明显,但后向散射在R2通道中稍受青睐。振动激发的影响在较高的能量下会减小。