中国物理B ›› 2009, Vol. 18 ›› Issue (2): 558-564.doi: 10.1088/1674-1056/18/2/029
张金平1, 施德恒2, 孙金锋3, 刘玉芳3, 朱遵略3, 马恒3
Zhang Jin-Ping(张金平)a), Shi De-Heng(施德恒)a)b)†, Sun Jin-Feng(孙金锋)b), Liu Yu-Fang(刘玉芳)b), Zhu Zun-Lue(朱遵略)b), and Ma Heng(马恒)b)
摘要: This paper investigates the spectroscopic properties of the SD+X3∑- ion by employing the coupled-cluster singles-doubles-approximate-triples [CCSD(T)] theory combining with the quintuple correlation-consistent basis set augmented with diffuse functions (aug-cc-pV5Z) of Dunning and co-workers. The accurate adiabatic potential energy function is obtained by the least-squares fitting method with the 100 ab initio points, which are calculated at the unrestricted CCSD(T)/aug-cc-pV5Z level of theory over the internuclear separation range from 0.09 to 2.46nm. Using the potential, it accurately determines the spectroscopic parameters (De, ωeХe, αe and Be. The present De, Re, ωe, ωeХe, αe and Be results are of 3.69119eV, 0.13644nm, 1834.949 cm-1, 25.6208cm-1, 0.1068cm-1 and 4.7778cm-1, respectively, which are in remarkably good agreement with the experimental findings. A total of 29 vibrational states has been predicted by numerically solving the radial Schr?dinger equation of nuclear motion when the rotational quantum number J equals zero. The complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are reported when J=0 for the first time, which are in good accord with the measurements wherever available.
中图分类号: (Vibrational analysis)