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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, 施德恒, 孙金锋, 刘玉芳, 朱遵略, 马恒
2009 (2):
558-564.
doi: 10.1088/1674-1056/18/2/029
摘要
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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.
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