Electronic States of Difluorocarbene Calculated by Multireference Configuration Interaction Method

We investigate the geometries and energies of seven electronic states X~1A_1,A~1B_1,a~3B_1,B~1A_2,b~3A_2,C~1B_2and c~3B_2 of CF_2 carbene using internally contracted multireference configuration interaction methods including Davidson correction(icMRCI+Q) with different basis sets aug-cc-pVXZ(X=T,Q,5).For the first time,the potential energy curves of electronic states of CF2 related to the lowest dissociation limit are calculated at the icMRCI+Q/aug-cc-pVTZ level.The ab initio results will further increase our understanding of the structures and dynamics of electronic states of CF_2 radical.