Shao Qinqin, Deng Lijuan, Xing Xiaodong, Gou Dezhi, Kuang Xiaoyu, Li Hui
Institute of Atomic and Molecular Physics, Sichuan University , Chengdu 610065, China.
Laboratoire Aimé Cotton, CNRS, Université Paris-Sud, ENS Cachan, Université Paris-Saclay , 91405 Orsay, France.
J Phys Chem A. 2017 Mar 16;121(10):2187-2193. doi: 10.1021/acs.jpca.6b11741. Epub 2017 Mar 2.
The accurate knowledge of electronic properties is important for creating and manufacturing ultracold molecules. We report here the ab initio quantum chemistry calculations on the properties of alkali-metal-ytterbium AM-Yb (AM = Li, Na, K, Rb, Cs) and alkaline-earth-metal-ytterbium AEM-Yb (AEM = Be, Mg, Ca, Sr, Ba) molecules for their electronic ground state. The potential energy curves (PECs) and permanent dipole moments (PDMs) are calculated on the basis of the multireference configuration interaction (MRCI) level of theory, where the core-valence correlations and scalar relativistic effects are included. The related spectroscopic constants are also determined. The results demonstrate that the dissociation energies and PDMs of AEM-Yb are smaller than those of AM-Yb molecules, and an interesting trend of the dissociation energy has been observed. This work provides favorable information for the experimental study of forming ultracold molecules via photoassociation technique.
准确了解电子性质对于超冷分子的创造和制造至关重要。我们在此报告对碱金属-镱 AM-Yb（AM = 锂、钠、钾、铷、铯）和碱土金属-镱 AEM-Yb（AEM = 铍、镁、钙、锶、钡）分子基态性质的从头算量子化学计算。基于多参考组态相互作用（MRCI）理论水平计算了势能曲线（PEC）和永久偶极矩（PDM），其中包含了芯价相关和标量相对论效应。还确定了相关的光谱常数。结果表明，AEM-Yb 的离解能和 PDM 小于 AM-Yb 分子，并且观察到了离解能的有趣趋势。这项工作为通过光缔合技术形成超冷分子的实验研究提供了有利信息。
