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利用含时波包方法对D+HS交换和抽取通道进行量子动力学研究,动力学计算中所采用的势能面由高精度从头算能量点构建.在平动能0.0～2.0 eV区间内计算了反应物初始振转基态时的总反应几率和积分反应截面,并且计算了初始振动激发态对积分反应截面的影响.所有动力学计算均考虑了科里奥利耦合效应.在低平动能时抽取通道在反应中占主导地位,而交换通道在高平动能时占主导地位.在整个所研究的平能能区间内,反应物HS的振动激发对抽取和交换通道反应都有增强作用.
The time-dependent wave packet method is used to study the quantum dynamics of the D + HS exchange and extraction channels. The potential energy surface used in the kinetic calculation is constructed from the abacus energy point with high accuracy. The response is calculated in the range of 0.0-2.0 eV The total reaction probability and the integral reaction cross section of the initial vibrational state of the material are obtained, and the influence of the initial vibration excited state on the integral reaction cross section is calculated. All kinetic calculations consider the Coriolis coupling effect. When the low vibrational energy is extracted, Dominates in the reaction, while the exchange channel dominates in the high-level kinetic energy.The vibration excitation of the reactant HS enhances both the extraction and the exchange channel reaction throughout the studied flat energy range.