Accurate ab initio-based analytical potential energy function for S-2 ((a)over-tilde(1) Delta(g)) via extrapolation to the complete basis set limit

作者：Zhang Lu-Lu; Gao Shou-Bao; Meng Qing-Tian; Song Yu-Zhi^*

来源：Chinese Physics B, 2015, 24(1): 013101.

DOI：10.1088/1674-1056/24/1/013101

• multi-reference configuration interaction method (MRCI)
• analytical potential energy functions
• vibrational levels
• spectroscopic parameters

The potential energy curves (PECs) of the first electronic excited state of S-2 ((a) over tilde (1) Delta(g)) 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 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 Schrodinger 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.

• 出版日期2015-1
• 单位山东师范大学