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

doi:10.1088/1674-1056/18/2/029

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

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)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)

^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/Abstract

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 (D_e, ω_eХ_e, α_e and B_e. The present D_e, R_e, ω_e, ω_eХ_e, α_e and B_e 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)

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 (J=0) of the SD⁺X³∑^- ion[J]. 中国物理B, 2009, 18(2): 558-564.

Zhang Jin-Ping(张金平), Shi De-Heng(施德恒), Sun Jin-Feng(孙金锋), Liu Yu-Fang(刘玉芳), Zhu Zun-Lue(朱遵略), and Ma Heng(马恒). Investigations on analytic potential energy function, spectroscopic parameters and vibrational manifolds $(J=0)$ of the SD⁺X³$\varSigma^-$ ion[J]. Chin. Phys. B, 2009, 18(2): 558-564.

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

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

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