| Abstract
| - The CASSCF and DFT methods have been used to determine geometric and electronic structures of thebenzoic acid monomer in the S0, S1, S2, T1, and T2 electronic states. The S1/T2/T1 three-surface intersectionwas found by the state-averaged CASSCF calculations, which, in combination with features of the five lowestelectronic states, provides new insights into photophysical processes of the benzoic acid monomer. The potentialenergy profiles of the α C−C and C−O bond fissions as well as decarboxylation reaction in different electronicstates have been determined for the benzoic acid monomer. The α C−O bond cleavage starts from the T2state and leads to the fragments of C6H5CO(X̃2A‘) and OH(X̃2Π) in the ground state, which is predicted to bethe most possible channel upon photoexcitation of the benzoic acid monomer at 270 nm or shorter wavelengths.
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