MCSCF MCLR STUDIES OF POTENTIAL-ENERGY SURFACES, SPECTRA, AND PROPERTIES OF THE X1A1 AND A3B2 STATES OF OZONE

Potential energy surfaces, properties, and spectra of singlet (X1A1) and triplet (a3B2) ozone are investigated by means of MCSCF/MCLR analytical response theory calculations. MCSCF analytical gradients and Hessians are used to locate equilibrium and transition-state structures and to obtain associated vibrational and rotational constants, infrared intensities, and dipole moments. By means of MC linear response functions, electronic excitation energies, and oscillator strengths, static and dynamic polarizabilities as well as dispersion (C6) coefficients are obtained. Good agreement is achieved, in some cases within experimental error margins, for properties where experimental data are known. A very low IR intensity for triplet ozone is predicted.