Investigations on analytic potential energy function, spectroscopic parameters and vibrational manifolds (J = 0) of the SD + (X^3 Σ^- ) ion

作     者：张金平 施德恒 孙金锋 刘玉芳 朱遵略 马恒 

作者机构：College of Physics & Electronic Engineering Xinyang Normal University College of Physics & Information Engineering Henan Normal University 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2009年第18卷第2期

页      面：558-564页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

基　　金：supported by the Program for Science & Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008) the National Natural Science Foundation of China (Grant No 10574039) 

主　　题：spectroscopic parameter vibrational level inertial rotation constant centrifugal distortion constant 

摘      要：This paper investigates the spectroscopic properties of the SD^＋（X^3∑^-） 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 2.46 nm. Using the potential, it accurately determines the spectroscopic parameters （De, ωeХe, αe and Be）. The present De, Re, We, ωeХe, αe and Be results are of 3.69119 eV, 0.13644 nm, 1834.949 cm^-1, 25.6208 cm^-1, 0.1068 cm^-1 and 4.7778 cm^-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 Schrodinger 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.