Pair polarizabilities of the heavy inert gases II. SCF calculations of the pair polarizabilities of krypton and xenon

Abstract

SCF calculations, using gaussian basis sets, of the krypton and xenon pair polarizabilities over the range 4–15 a₀ are reported. The anisotropies and traces are evaluated, and convergence to the DID values obtained at large separation. Second Kerr and dielectric virial coefficients have been computed using both SCF and modified polarizabilities and compared with the experimental values where possible. The modified trace and anisotropy are an empirical attempt to correct for deficiencies in the SCF basis set and to estimate the electron correlation contributions. The modified anisotropies compare very favourably with spectral models derived from depolarized Raman line-shape modelling.