低能区离子-原子碰撞电荷转移动力学的精密计算研究

The collision-induced charge-transfer dynamics in the low-energy region and ultralow-energy region where clod collisions occurred is one type of fundamental problems in atomic sand molecular physics, and is of significant value in applications of cold atomic and molecular physics, low temperature plasma physics, X-ray Astrophysics, and scientific megaproject, moreover, is one of important research topics in high-precision fundamental physics. In this proposal, firstly, highly accurate potential energy surface of collision complex systems will be computed, and subsequently, ion-atom collision-induced charge-transfer dynamics will be investigated in the frame of close coupling method; The effects of core-valence electrons correlations, scalar relativity, and spin-orbit coupling to the potential energy surface, and furthermore, to the collision dynamics will be explored. The newly opened charge transfer channels induced by spin-orbit coupling will be emphasized. Furthermore, the information of J-state resolved state-state dynamics will be obtained. And finally, we will consider the above mentioned physical effects to perform high-precision computations on some important ion-atom collision-induced charge-transfer systems, and obtaine the detailed information of these reaction. A more comprehensive and complete understanding to the mechanism of ion-atom collision-induced charge-transfer dynamics, which are important in cold atomic and molecular physics and high-precision physics, will be achieved.

低能区和发生冷碰撞的极低能区范围内的离子-原子碰撞电荷转移动力学是原子与分子物理领域的一类基本问题，在冷原子分子物理、低温等离子体物理、X-射线天体物理和ITER等大科学工程中有重要应用，同时也是精密物理研究的重要课题之一。本申请拟首先通过计算获得精确的碰撞体系势能面，之后在强耦合框架下研究（极）低能区的离子-原子碰撞电荷转移动力学问题，揭示芯-价电子关联、标量相对论效应和自旋-轨道耦合效应对势能面的影响，进而对碰撞动力学的影响；着重讨论自旋-轨道耦合导致新的散射通道对电荷转移的影响；进一步获得J态分辨的态-态碰撞转移动力学信息；最后，考虑上述物理效应，精密计算获得一些离子-原子电荷转移重要实际应用体系的具体信息。本次申请的研究将促进对冷原子分子物理和精密物理研究中碰撞电荷转移物理机理的进一步全面细致认识。

离子-原子碰撞电荷转移动力学是原子与分子物理领域的一类基本问题，在冷原子分子物理、（超）冷分子反应动力学、低温等离子体物理、天体物理和大科学工程中有重要应用，也是精密物理研究的重要课题之一。项目研究首先考虑了芯-价电子关联、相对论效应等物理修正，精密计算了（碰撞）分子体系的基态与激发态电子结构、相互作用势能函数、跃迁性质、电子态耦合等；其次，通过引入自旋-轨道耦合，发展了体系自旋-轨道耦合态之间的非绝热径向和转动耦合矩阵元的计算方案；再次，结合自旋-轨道耦合态相互作用势与非绝热耦合，在密耦合框架下拓展了离子-原子碰撞电荷转移问题研究，计算方案可以获得通道中离子/原子总角动量J量子数分辨的碰撞动力学信息；最后，项目研究获得了一些具体体系的分子光谱参数、离子-原子碰撞电荷转移截面参数、碰撞展宽和频移信息，基于高精度计算的原子分子参数讨论了几种重要分子的光解离动力学，给出了几种分子激光冷却的理论方案并分析其可行性。项目的完成将促进精密测量物理等领域中的碰撞电荷转移物理机理的进一步全面细致认识。