A theoretical investigation of the S-2(+) cation in the gas phase

作者：Yu, Wei; Zhu, Zunlue^*; Cheng, Chuncai; Shi, Deheng

来源：Canadian Journal of Chemistry, 2014, 92(11): 1041-1052.

DOI：10.1139/cjc-2014-0255

• spin-orbit coupling
• potential energy curve
• spectroscopic parameter
• Franck-Condon factor
• radiative lifetime

The potential energy curves (PECs) of 18 lowest energy Lambda-S states of the S-2(+) cation have been calculated using the complete active space self-consistent field method followed by the internally contracted multireference configuration interaction approach with the Davidson modification. When spin-orbit coupling is computed using the Breit-Pauli Hamiltonian with the cc-pCVTZ basis set, the 18 Lambda-S states split into 56 Omega components. To improve the quality of the PECs, core-valence correlation and scalar relativistic corrections are included. All PECs are extrapolated to the complete basis set limit. Based on the PECs obtained by the icMRCI+CV+DK+Q/(CBS-56) calculations, the spectroscopic parameters of 17 Lambda-S bound states and 50 Omega bound states are obtained. The transitions (including the Franck-Condon factors and radiative lifetimes) from two low-lying states to the ground state are calculated for several low vibrational levels. Analyses show that the spectroscopic parameters reported here can be expected to be reliably predicted.

• 出版日期2014-11
• 单位河南师范大学