Complete active space self-consistent field and multireference configuration interaction studies of the differences between the low-lying excited states of HO2 and HO2-H2O

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 differe nces between the vertical excited state energies of HO2 and the HO2 -H2O co mplex are found. (C) 1999 American Institute of Physics. [S0021-9606(99)302 18-X].