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Abstract:
Vertical ionization potentials for singlet and triplet methylene are calculated by a CI perturbation method based on ab initio SCF molecular orbitals (6–31 G** basis). The shape and vibrational fine structure of the first photoelectron band are investigated using the MINDO/3 method. The computed singlet-triplet splitting for methylene is 16.4 kcal/mol, in reasonable agreement with the experimental value of 19.5 kcal/mol.