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• W2207512781 endingPage "013101" @default.
• W2207512781 startingPage "013101" @default.
• W2207512781 abstract "The potential energy curves (PECs) of the first electronic excited state of S2(ã1Δg) are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a series of correlation-consistent basis sets from Dunning: aug-cc-pVXZ (X = T, Q, 5, 6). In order to obtain PECs with high accuracy, PECs calculated with aug-cc-pV(Q, 5)Z basis sets are extrapolated to the complete basis set limit. The resulting PECs are then fitted to the analytical potential energy function (APEF) using the extended Hartree-Fock approximate correlation energy method. By utilizing the fitted APEF, accurate and reliable spectroscopic parameters are obtained, which are consistent with both experimental and theoretical results. By solving the Schrödinger equation numerically with the APEFs obtained at the AV6Z and the extrapolated AV(Q, 5)Z level of theory, we calculate the complete set of vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants." @default.
• W2207512781 created "2016-06-24" @default.
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• W2207512781 date "2015-01-01" @default.
• W2207512781 modified "2023-10-17" @default.
• W2207512781 title "Accurate <i>ab initio</i> -based analytical potential energy function for S ₂ (ã ¹ Δ _g ) via extrapolation to the complete basis set limit" @default.
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• W2207512781 doi "https://doi.org/10.1088/1674-1056/24/1/013101" @default.
• W2207512781 hasPublicationYear "2015" @default.
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