Reliable anisotropic dipole properties and dispersion energy coefficients for NO, 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 NO, including most anisotropic components of the dipole-dipole dispersion energy coefficients for the interaction of NO with NO, 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, multi-reference configuration interaction wavefunctions for NO. The individual dipole properties of NO 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 depolarizaiton ratio, and the Rayleigh scattering cross-section. Our constrained dipole oscillator strength results are often the only reliable, and often the only available, values for many of the properties and dispersion energies considered.