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Theoretical excitation energies of the lowest quartet states of nitrogen dioxide

机译:Theoretical excitation energies of the lowest quartet states of nitrogen dioxide

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The quartetndash;doublet vertical transition energies of NO2have been calculated byabinitiomethods that include largehyphen;scale configuration interaction. A doublehyphen;zeta quality basis set augmented with polarization functions is employed in this work. The4B2larr;Xthinsp;2thinsp;A1and4A2larr;Xthinsp;2A1vertical excitation energies are calculated directly and the corresponding vertical dehyphen;excitation energies are inferred from this and previous work.

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