碰撞诱导离解(CID)(Ⅰ) 含时量子理论

COLLISION-INDUCED DISSOCIATION (CID) (Ⅰ) TIME-DEPENDENT QUANTUM THEORY

本文采用含时量子力学微扰理论研究了分子碰撞诱导离解(CID)动力学过程。分子系统具有Morse振子和分子间指数排斥相互作用势的类型。所建立的分析理论公式能方便地用来讨论有关CID过程的各种物理化学问题。以(I_2,He)分子系统为例所进行的计算表明,在总能量一定的条件下,分子振动能比相对平动能更有效地促进CID过程的进行。而且,除必须克服离解能量势垒外,CID过程并没有额外的动力学阈值限制。

Collision-induced dissociation dynamic processes have been studied in this paper by using Time-dependnet quantum mechanical perturbation theory. The molecular systems are of the type of the Morse oscillator and the intermolecular exponential repulsive interaction potential. The analytical formula established can be conveniently applied to analyse a variety of physical and chemical problems relevent to CID processes. The numerical calculation for the (I_2, He) system shows that vibrational energy is more effective than translational energy in enhancing the rate of the CID processes, as the total energy of the system is fixed. In addition, except the energy barrier, there are no extra dynamical restrictions for CID processes.