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.

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