화학공학소재연구정보센터
Chemical Physics Letters, Vol.345, No.5-6, 505-511, 2001
The MRSDCI/CIS study of excited electronic states of the SF2 radical
The vertical (T-v) and adiabatic (T-0) excitation energies for singlet electronic excited states of the SF2 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 SF2 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.