双原子范德瓦尔斯分子体系电子基态与激发态精确计算研究：相互作用势与光谱

Deep insight into the interaction in the diatomic vdW molecular systems enables to build a picture of electronic structure and bonding in macro materials, the diatomic vdW molecules are the last gaps in the periodic table of dimers. The accurate interaction potentials and spectroscopy are in demand in the fundamental physics, such as precision measurement and cold/ultracold atom/molecule et al, and also helpful in the astrophysics. In this proposal, different computational schemes are adopted and developed to deal with the core/inner-shell-valence electrons correlations, relativistic and nonadiabatic effects et al, the internuclear potentials and spectroscopy of low-lying electronic states in diatomic vdW molecules Me-Rg and Me2 (Me is alkali metal, alkaline earth, and Group-12 metal atoms and possible ions, Rg is rare gas atom) are computationally investigated in the near-spectroscopic accuracy. The nature of vdW bond and covalent bond in the low-lying electronic states will be deeply understood. We will obtain and build datasets for some vdW molecular parameters, and use dynamic computations to examine the accuracy. The anisotropy of interaction potentials in lanthanide/actinide atom-Rg vdW molecules will be preliminary studied. The computational investigations within near-spectroscopic accuracy in this proposal would give a deep insight into the bond nature,spectroscopy and internuclear potential in vdW systems.

深入认识双原子范德瓦尔斯（vdW）相互作用是进一步理解宏观物质成键和结构的桥梁，双原子vdW分子是原子二聚物周期表的重要组成，精确的vdW分子相互作用势和光谱是精密测量、冷原子分子等基础物理的发展需要，在天文物理等领域也有重要应用。本项目拟采用与发展多种计算方案，精确处理芯-价电子关联、相对论效应及非绝热效应等，系统研究双原子vdW分子Me-Rg，Me2（Me为碱金属、碱土金属和锌族原子等及离子，Rg为惰性气体原子）的电子基态、激发态的相互作用势与光谱，并达到“近光谱”精度；深入理解双原子vdW分子体系中各电子态的vdW键、共价键等的本质；获得和建立一些重要vdW分子体系的原子分子参数数据库，并通过动力学方案检验其精度与适用性；初步研究镧/锕系原子-惰性气体原子vdW分子体系中相互作用各向异性问题。本项目通过对vdW体系“近光谱”精度计算，将加深对vdW分子成键、光谱与相互作用的认识。

深入认识双原子范德瓦尔斯（vdW）相互作用是进一步理解宏观物质成键和结构的桥梁，双原子vdW分子是原子二聚物周期表的重要组成，精确的vdW分子相互作用势和光谱是精密测量、冷原子分子等基础物理的发展需要，在天文物理等领域也有重要应用。本项目采用与发展多种计算方案，精确处理芯-价电子关联、相对论效应及非绝热效应等，系统研究双原子vdW分子，Me-Rg，（Me为碱金属、碱土金属和锌族原子等及离子，Rg为惰性气体原子）的电子基态、激发态的精确相互作用势和光谱；定量考量了各种物理效应的贡献；获得和建立一些自洽的重要vdW体系的原子分子参数，并开展了碰撞动力学计算。项目通过对vdW体系“近光谱”精度计算，加深对vdW分子成键、光谱与相互作用的认识；项目建立发展的计算方案拓展到其他双原子体系和多原子vdW分子研究，并在同位素分离、激光冷却方案建立和精确原子分子光谱计算研究等领域开展了应用研究。