Deformation density between thermal motions

Does the multipole analysis of the structure factors permit a real deconvolution between thermal motions parameters and deformation density parameters ... 

A. Deconvolution between Thermal Motion Parameters and Deformation Density Parametrization of the Pseudoatom Model... 

Deformation density maps have been used to examine the effects of hydrogen bonding on the electron distribution in molecules. In this method, the deformation density (or electrostatic potential) measured experimentally for the hydrogen-bonded molecule in the crystal is compared with that calculated theoretically for the isolated molecule. Since both the experiment and theory are concerned with small differences between large quantities, very high precision is necessary in both. In the case of the experiment, this requires very accurate diffraction intensity measurements at low temperature with good thermal motion corrections. In the case of theory, it requires a high level of ab-initio molecular orbital approximation, as discussed in Chapter 4. 

All methods of electron density analysis are hindered by the difficulty of distinguishing between the real (static) deformation and smearing due to thermal motion. 

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