Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065 Sichuan, People's Republic of China.
J Chem Phys. 2009 Oct 21;131(15):154301. doi: 10.1063/1.3246351.
The entire potential energy curve of the Ca(2) ground state generated by the Tang-Toennies potential model with its parameters specified by the three theoretical dispersion coefficients and the experimentally determined equilibrium distance and well depth is in excellent agreement with the accurate experimental potential of Allard et al. [Phys. Rev. A 66, 042503 (2002)]. The reduced potential of Ca(2) is almost identical with that of Hg(2). This leads to the conjecture that the ground state van der Waals dimer potentials of group IIA, except Be, and group IIB elements have the same shape, which is different from that of the rare-gas dimers. The potentials of Ca-RG complexes (RG=He,Ne,Ar,Kr,Xe) are generated by the same potential model with its parameters calculated from the homonuclear potentials of calcium and rare-gas dimers with combining rules. The predicted spectroscopic constants are comparable to other theoretical computations.
由 Tang-Toennies 势能模型生成的 Ca(2)基态的整个势能曲线，其参数由三个理论色散系数和实验确定的平衡距离和势阱深度指定，与 Allard 等人的精确实验势能非常吻合。[Phys. Rev. A 66, 042503 (2002)]。Ca(2)的约化势能几乎与 Hg(2)相同。这导致一个猜测，即除 Be 以外的 IIA 族和 IIB 族元素的基态范德华二聚体势能具有相同的形状，与稀有气体二聚体不同。Ca-RG 复合物（RG=He、Ne、Ar、Kr、Xe）的势能由相同的势能模型生成，其参数由钙和稀有气体二聚体的同核势能通过组合规则计算得出。预测的光谱常数与其他理论计算相当。
