Reliable anisotropic dipole properties, and dispersion energy coefficients, for O2 evaluated using constrained dipole oscillator strength techniques

Abstract

Constrained anisotropic dipole oscillator strength techniques are used to obtain reliable values for a wide range of anisotropic and isotropic dipole properties of O2, including the dipole–dipole dispersion energy coefficients for the interaction of O2 with O2, H2, N2, CO, He, Ne, Ar, Kr, and Xe. Some of the anisotropic constraints required for our calculations are obtained via dipole sum rules from ab initio, multireference configuration interaction (CI) wave functions for the ground state of O2. The individual dipole properties of O2 considered include the dipole oscillator strength sums Sk, k=2,1,0(−1/2)−2,−3,−4,..., the logarithmic dipole sums Lk and mean excitation energies Ik, k=2(−1)−2, and, as a function of wavelength, the dynamic polarizability and its anisotropy, the total depolarization ratio, the Rayleigh scattering cross section, and the Verdet constant. Our constrained dipole oscillator strength results are often the only reliable, and sometimes the only available, ones for many of the properties and dispersion energies considered.