| Investigations on analytic potential energy function,spectroscopic parameters and vibrational manifolds （d = 0） of the SD^＋（X^3∑^-） ion |
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| 引用本文： | 张金平,施德恒,孙金锋,刘玉芳,朱遵略,马恒.Investigations on analytic potential energy function,spectroscopic parameters and vibrational manifolds （d = 0） of the SD^＋（X^3∑^-） ion[J].中国物理 B,2009,18(2):558-564. |
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| 作者姓名： | 张金平 施德恒 孙金锋 刘玉芳 朱遵略 马恒 |
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| 作者单位： | College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China;College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China;College of Physics & Information Engineering, Henan Normal University,Xinxiang 453007, China;College of Physics & Information Engineering, Henan Normal University,Xinxiang 453007, China;College of Physics & Information Engineering, Henan Normal University,Xinxiang 453007, China;College of Physics & Information Engineering, Henan Normal University,Xinxiang 453007, China;College of Physics & Information Engineering, Henan Normal University,Xinxiang 453007, China |
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| 基金项目： | Project supported by the
Program for Science & Technology Innovation Talents in
Universities of Henan Province in China (Grant No 2008HASTIT008) and
the National Natural Science Foundation of China (Grant No
10574039). |
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| 摘 要： | This paper investigates the spectroscopic properties of the SD + (X 3 Σ ) 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 (D e , ω e χ e , α e and B e ). The present D e , R e , ω e , ω e χ e , α e and B e 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 Schro¨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.
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| 关 键 词： | spectroscopic parameter vibrational level inertial rotation constant centrifugal distor- tion constant |
| 收稿时间： | 2008-06-14 |
| 修稿时间： | 7/6/2008 12:00:00 AM |
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