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在二分量相对论有效势和与之匹配的基组aug-cc-pvnz-pp(n=Q,5)的基础上,结合电子相关能的完备基组外推和四阶多项式拟合,我们用含自旋轨道角动量耦合的耦合簇方法研究了Zn2和Cd2的结构和光谱常数.尽管Zn2和Cd2的自旋轨道角动量耦合效应不及Hg2的明显,但还是把自旋轨道角动量耦合放在耦合簇迭代计算中,以获得更加合理的理论结果.通过比较,理论结果与最新发表的实验结果或其他课题组的理论结果吻合得较好,因此我们的理论计算将有助于丰富对Zn2和Cd2光谱性质的认识.
Based on the two-component relativistic effective potential and its corresponding augmented basis set aug-cc-pvnz-pp (n = Q, 5), combined with the complete base set extrapolation and fourth-order polynomial fitting of electron correlation energy, The structures and spectral constants of Zn2 and Cd2 are studied by the coupled cluster method of spin-orbit angular momentum coupling. Although the spin-orbit angular momentum coupling effect of Zn2 and Cd2 is not as obvious as that of Hg2, the spin-orbit angular momentum coupling Coupled cluster iterative calculation to obtain more reasonable theoretical results.Compared with the theoretical results of the latest published experimental results or other theoretical groups and the theoretical results are better, so our theoretical calculations will help enrich the Zn2 and Understanding of the Spectral Properties of Cd2.