Accurate potential energy curve and spectroscopic properties of S-2(b(1) Sigma(+)(g)) via extrapolation to the complete basis set limit

作者：Zhang, Lu-Lu^*; Zhang, Jing; Meng, Qing-Tian; Song, Yu-Zhi

来源：Physica Scripta, 2015, 90(3): 035403.

DOI：10.1088/0031-8949/90/3/035403

• multi-reference configuration interaction method
• analytical potential energy functions
• excited state
• vibrational levels
• spectroscopic constants

The potential energy curves (PECs) of the b(1) Sigma(+)(g) state of S-2 have been calculated using a multi-reference configuration interaction method with the Davidson correction and a series of Dunning's correlation-consistent basis sets: aug-c. c.-pVXZ and aug-c. c.-pV(X + d) Z (X = Q, 5 and 6). The calculated PECs are subsequently extrapolated to the complete basis set limit. Such PECs are then used to deduce the analytical potential energy functions (APEFs), which show small root mean square derivations. Based on the APEFs, we have calculated the spectroscopic parameters and compared them with the experimental data available at present. By solving the Schrodinger equation numerically, we also obtain the complete set of vibrational levels, classical turning points and rotation and centrifugal distortion constants when J = 0. The present results can serve as a useful reference for future experimental and dynamics studies.

• 出版日期2015-3
• 单位山东师范大学