화학공학소재연구정보센터
Chemical Physics Letters, Vol.338, No.2-3, 189-194, 2001
Some remarks on the stability of the ground and excited electronic states of the CF2++ dication
The dissociation path of the ground state of CF2++((1)Sigma (+)(g)) is investigated by means of the multi-reference averaged quadratic coupled cluster (AQCC) method using an ANO type basis set. Low lying electronically excited states involved in the dissociation are also calculated. The CF2++((1)Sigma (+)(g)) dication has to be considered as metastable (DeltaE(Diss) = -8.5 kcal/ mel). However, the dissociation into the ground states of the products (i.e., CF+((1)Sigma (-)) and F+(P-3)) is spin forbidden. Further, the surface crossing of the ground-state potential energy surfaces (PES) with the lowest triplet surface ((3)A') occurs around the C-F distance of 1.85 Angstrom. The related barrier is calculated to be similar to5 eV.