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
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.
Received: 14 June 2008
Revised: 06 July 2008
Accepted manuscript online:
Fund: 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).
Cite this article:
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 2009 Chin. Phys. B 18 558
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