Theoretical compton profile anisotropics in molecules and solids. VIII. Vibrational, rotational, and temperature-dependent diatomic alkali halide anisotropics

Abstract

A procedure, based on Rayleigh-Schrödinger perturbation theory, for obtaining vibrational, rotational, and temperature-dependent Compton profiles and profile anisotropies is presented and applied to H₂ to test its validity. The computed vibrational-rotational dependence is found to agree well with the results of Smith et al. who obtained vibrational-rotational profiles for H₂ by numerically integrating the Schrödinger equation for nuclear motion. The procedure is used to obtain vibrational, rotational, and temperature-dependent profiles and anisotropies for some alkali halide molecules. It is found that the vibrational and temperature dependence of the parallel-perpendicular anisotropies in these molecules is substantial.