D+HS反应的含时量子动力学研究

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.

Time-dependent quantum dynamics study of the reaction D + HS

The quantum dynamics calculations were carried out for the exchange and abstraction processes in the D + HS reaction by the time-dependent wave packet method. These calculations were based on the highly-quality ab initio potential energy surface. The integral reaction and probabilities and cross sections were obtained in the collision energy range of 0.0-2.0 eV for the reactant HS initially in the ground state and the first vibrationally excited state. The Coriolis Couple effect was taken into account in all the dynamics calculations. The abstraction reaction is the dominant process at low collision energy. However, at high collision energy, the exchange process becomes dominant. The initial vibration excitation of HS enhances both the exchange and abstraction processes in the whole studied energy region.