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The dissociation path of the ground state of CF 2 ++ ( 1 Σ 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 CF 2 ++ ( 1 Σ g + ) dication has to be considered as metastable ( ΔE Diss =−8.5 kcal/mol). However, the dissociation into the ground states of the products (i.e., CF + ( 1 Σ + ) and F + ( 3 P ) ) 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 A. The related barrier is calculated to be ∼5 eV. |
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