A b i n i t i o calculations of the vertical electronic spectra of NO2, NO+2, and NO−2

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Abstract
MCSCF/CI calculations of the vertical electronic spectra of NO2, NO+2, and NO−2 were carried out at the NO2 and NO−2 ground state experimental equilibrium conformations. These calculations extend previous calculations of the same type in that polarization functions are included in the basis set and various limitations on the number of open shells and on the number of configurations in the MCSCF and CI calculations are removed. Calculations were also carried out on NO−2 with a basis set augmented by diffuse s and p functions.