Electronic States of Difluorocarbene Calculated by Multireference Configuration Interaction Method**Supported by the 2014 Postdoctoral Sustentation Fund of Qingdao under Grant No 01020120517, the Natural Science Foundation of Shandong Province under Grant No ZR2014AP001, the National Natural Science Foundation of China under Grant No 11447226, and the Scientific Research Foundation of Shandong University of Science and Technology for Recruited Talents under

Abstract

We investigate the geometries and energies of seven electronic states and of CF2 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 CF2 radical.