Ground and valence-excited states of SF: a multireference configuration interaction with single and double excitations+Q study.
Ab initio calculations on the ground and valence-excited states of the sulfur monofluoride radical have been performed using entirely uncontracted all-electron augmented correlation consistent polarized valence quintuple zeta basis sets and the internally contracted multireference configuration interaction with single and double excitations method and Davidson correction (+Q). Potential-energy curves of all valence electronic states and the spectroscopic constants of several bound states are fitted. It is the first time that the entire 27-omega states generated from the 12 valence lambda-S states which come from the S(3P(g)) and F(2P(u)) atomic states of SF radical have been studied theoretically. The effects of spin-orbit coupling and the avoided crossing rule between omega states of the same symmetry are analyzed. The calculated results reproduce well the available experimental values and predict the properties of several bound excited states that have never been observed in experiment. The transition properties of the dipole-allowed transitions from bound excited states to the ground state are predicted for the first time, including the transition dipole moments, the Franck-Condon factors, and the radiative lifetimes.
Yang
Xinzheng
X
Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712, USA. xyang@mail.utexas.edu
Boggs
James E
JE
D003198:Computer Simulation; D004583:Electrons; D004735:Energy Transfer; D005459:Fluorides / Q000737:chemistry*; D008962:Models, Theoretical; D013457:Sulfur Compounds / Q000737:chemistry*; D014732:Vibration
D013457:Sulfur Compounds; D005459:Fluorides