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Electronic states of the C6H5CN+ ion studied using multiconfiguration wave functions

Electronic states of the C6H5CN+ ion have been studied within C2v symmetry using the complete active space self-consistent field (CASSCF) and multiconfiguration second-order perturbation theory (CASPT2) methods in conjunction with an atomic natural orbital basis set. Adiabatic excitation energies (T 0), vertical excitation energies (T v), and relative energies ( ) at the ground-state geometry of the C6H5CN molecule were calculated for eight electronic states of the C6H5CN+ ion. The CASPT2//CASSCF T 0 and CASPT2 T v and calculations all indicate that the 1 2B1, 1 2A2, 2 2B1, 1 2B2, 1 2A1, 2 2A1, 2 2B2, and 3 2B1 states are the eight lowest-lying states of C6H5CN+. In conjunction with the MS-CASPT2 T 0 and oscillator strength f calculations, we assigned the X, A, B, C, D, E, F, and G states of the C6H5CN+ ion to 1 2B1, 1 2A2, 1 2B2, 2 2B1, 1 2A1, 2 2A1, 2 2B2, and 3 2B1, respectively.