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

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.