中国物理B ›› 2009, Vol. 18 ›› Issue (2): 558-564.doi: 10.1088/1674-1056/18/2/029

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Investigations on analytic potential energy function, spectroscopic parameters and vibrational manifolds (J=0) of the SD+X3- ion

张金平1, 施德恒2, 孙金锋3, 刘玉芳3, 朱遵略3, 马恒3   

  1. (1)College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; (2)College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China;College of Physics & Information Engineering, Henan Normal University,Xinxiang 453007, China; (3)College of Physics & Information Engineering, Henan Normal University,Xinxiang 453007, China
  • 收稿日期:2008-06-14 修回日期:2008-07-06 出版日期:2009-02-20 发布日期:2009-02-20
  • 基金资助:
    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).

Investigations on analytic potential energy function, spectroscopic parameters and vibrational manifolds $(J=0)$ of the SD+X3$\varSigma^-$ ion

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)   

  1. a College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; b College of Physics & Information Engineering, Henan Normal University,Xinxiang 453007, China
  • Received:2008-06-14 Revised:2008-07-06 Online:2009-02-20 Published:2009-02-20
  • Supported by:
    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).

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.

关键词: spectroscopic parameter, vibrational level, inertial rotation constant, centrifugal distortion constant

Abstract: This paper investigates the spectroscopic properties of the SD$^{ +}(X^{3}{\it\Sigma}^{ - })$ 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 ($D_{\rm e}$, $\omega _{\rm e}$$\chi _{\rm e}$, $\alpha _{\rm e}$ and $B_{\rm e})$. The present $D_{\rm e}$, $R_{\rm e}$, $\omega _{\rm e}$, $\omega _{\rm e}$$\chi _{\rm e}$, $\alpha _{\rm e}$ and $B_{\rm e}$ 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 Schrödinger 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.

Key words: spectroscopic parameter, vibrational level, inertial rotation constant, centrifugal distortion constant

中图分类号:  (Vibrational analysis)

  • 33.20.Tp
33.15.Mt (Rotation, vibration, and vibration-rotation constants) 31.50.Bc (Potential energy surfaces for ground electronic states) 31.15.bw (Coupled-cluster theory) 33.20.Sn (Rotational analysis) 31.15.A- (Ab initio calculations)