Spectral shifts of ozone molecule by the complex formation with a water molecule

The excitation energies of O3–H2O complex have been calculated by means of SAC–CI method to elucidate the spectral shifts of excitation energies of O3 caused by the complex formation with a water molecule. The eclipsed form, where the center oxygen of O3 and water oxygen are located on the Cs molecular plane, was examined in the present study. The first and third excitation energies of O3 were slightly blue-shifted by the complex formation with H2O. The oscillator strength for the third excitation was not affected by the complex formation, indicating that the photo-dissociation of the O3–H2O complex occurs efficiently as well as free ozone molecule. The electronic states of the complex was discussed on the basis of theoretical results.