高Z原子与原子间长程相互作用的相对论理论研究

近年来，超冷分子光谱已经在量子计算、基本物理常数的测量和物理化学等方面的应用取得了重大进展，其潜在的应用前景成为当今一个重要的研究课题。原子间长程相互作用系数是确定超冷分子势能曲线的重要参数，而且长程相互作用在低能、低温碰撞中起这重要作用。实验上，利用激光冷却和囚禁技术以及光缔合光谱方法得到了大量高Z原子基态以及激发态之间的长程相互作用系数，但是理论数据还远远不足。.本项目拟基于相对论多组态Dirac-Fock（MCDF）方法和全相对论组态相互作用模型势（RCICP）方法，考虑自旋-轨道相互作用，发展一套原子与原子基态以及激发态之间的长程相互作用系数的全相对论方法和程序，同时，研究高Z的碱金属、碱土金属、Yb等原子基态以及激发态之间的长程相互作用系数，为相关的实验研究提供高精度的理论数据。

Recently，the research focus of ultracold physics has now gradually turned to ultracold molecules. The applications of ultracold molecular spectroscopy has made significant progress in quantum computation, basic physical constants measurement and physical chemistry aspects, and it has become an important research topic. The long-range interaction coefficients between atoms is an important parameter to determine the potential energy curves of ultra cold molecules, and long-range interaction plays an important role in the low energy, and low temperature impact. In experiment, many long-range interaction coefficients between high Z atoms in the ground state and the excited states are obtained by the laser cooling, trapping technology and photoassociation spectrum method..In the present project, based on the multi-configuration Dirac-Fock (MCDF) method and relativistic Configuration Interactions with a semi-empirical Core Potential (RCICP) approach, a full relativistic method and program of the calculation for long-range interaction coefficients for the heavy atom-atom will be developed. In this method the spin-orbital interaction will be considered. And long-range interaction coefficients between the ground states and excited states for heavy heteronuclear or homonuclear alkali-metal and alkaline-earth-metal, such as Rb, Sr, Cs, Ba, Yb, will be studied in detail.