Abstract
In the past decade experimental determination of the electron distribution in crystals has become increasingly accepted as a technique which provides detailed information against which theoretical results may be calibrated. For small molecules such as oxalic acid and formamide almost quantitative agreement with extended basis set SCF calculations has been obtained, with small remaining discrepancies being attributed to intermolecular interaction effects on the electron density and also to the neglect of correlation in the calculation.1,3
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References
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Moss, G., Coppens, P. (1981). Pseudomolecular Electrostatic Potentials From X-Ray Diffraction Data. In: Politzer, P., Truhlar, D.G. (eds) Chemical Applications of Atomic and Molecular Electrostatic Potentials. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-9634-6_18
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DOI: https://doi.org/10.1007/978-1-4757-9634-6_18
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