Abstract
The four lowest-lying singlet electronic states of SF 2 have been studied by using the CASSCF, CASPT2, and MRSDCI methods. The geometries of excited states were optimized by using the CASSCF and CASPT2 methods. The CASPT2 and MRSDCI adiabatic ( T 0) excitation energy calculations, using the CASPT2 geometries of the ground state and the excited states, predict that the X 1 A 1 , 1 1 B 1 , 1 1 A 2 , and 2 1 B 1 states are the four lowest-lying singlet states. The A and B states of SF 2 are assigned to 1 1 B 1 and 2 1 B 1 , respectively. However the B ′ state, which was recently reported to lie between A and B, cannot be assigned.
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