Abstract
The vertical excitation energies for the three lowest excited states of HO2 and the HO2–H2O complex and the molecular orbitals of the HO2–H2O complex map to the excited states have been calculated with complete active space self-consistent field and multireference configuration interaction (CASSCF) and (MRCI) methods of the corresponding states of HO2. Significant differences between the vertical excited state energies of HO2 and the HO2–H2O complex are found.
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