The MRSDCI/CIS study of excited electronic states of the SF 2 radical

Abstract

The vertical ( T v) and adiabatic ( T 0) excitation energies for singlet electronic excited states of the SF 2 radical have been calculated by using the multireference single and double excitation configuration interaction (MRSDCI) method and aug-cc-pVTZ basis sets augmented by Rydberg functions. The MRSDCI T v calculations indicate that the X 1 A 1 , 1 1 A 2 , 1 1 B 1 , 2 1 B 1 , 2 1 A 2 , 2 1 A 1 , 3 1 B 1 , 4 1 B 1 , 3 1 A 1 , and 1 1 B 2 states are the 10 lowest-lying singlet states. Based on the MRSDCI//CIS T 0 calculations (using CIS optimized geometries for excited states), the A, B, C, E, F, G, H, and I states of SF 2 are assigned to 1 1 B 1 , 2 1 B 1 , 3 1 B 1 , 2 1 A 2 , 2 1 A 1 , 3 1 A 1 , 4 1 B 1 , and 1 1 B 2 , respectively.