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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), 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)
Chin. Phys. B, 2009, 18 (2):
558-564.
DOI: 10.1088/1674-1056/18/2/029
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.
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