Virial partitioning analysis of electron correlation and nuclear motion in diatomic molecules

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Abstract
This paper studies the influence of correlation and thermal motion on the electron distribution in several diatomic molecules. The influence of electron correlation is shown to be of the order of 10 per cent of the deformation density function and it tends to reduce the redistribution features due to bond formation. Vibrations are shown to play an important rôle in the thermally averaged charge density function but the influence of the deformation density is fairly small in the examples that are discussed (BeH and CO). The effect of anharmonicity can be quite significant. Further similar studies are needed in order to understand better the detailed balance in electron redistribution in molecules and solids, especially when interpreting experimental data from accurate diffraction experiments.