含He元素簇HeX^(n+)(n=1,2;X=B～Ne)的自旋轨道偶合常数的CAS-MCSCF研究

用全活化空间多组态自洽场方法，计算了ＢＨｅ＋（３Σ－），ＣＨｅ２＋（３Σ－），ＮＨｅ＋（３Σ－）、ＯＨｅ２＋（３Σ－）、ＦＨｅ＋（３Σ－）和ＮｅＨｅ２＋（３Σ－）等含氦的双原子簇合物离子三态的自旋－轨道偶合常数，得到了一些有意义的结果．与原子中的情形一样，随着电子数的增加。

CAS-MCSCF Study on the Ground State of the Ditungsten Molecule(W_2)

Complete active space multiconfiguration self-consisten-field (CAS-MCSCF)calculations are carried out on the ground stae() of W_2. The spectroscopic properties(Re=2.078A. De=4.224eV and ωe=304.3cm-1) and the poential energy curve of the state are reported. The calculations predict the W-W bond order of 5.02.