Abstract
The calculation of the molecular electrostatic potential from simplified models of the electron density is considered. Results are shown for water, hydrogen fluoride and ammonia. Little loss of accuracy is evident when the density is represented by a linear sum of well-chosen Gaussians. When these are further simplified into sets of point charges the inner parts of the molecule are poorly represented. More elaborate point moments make the representation worse. On the other hand a mixed representation with point charges and one diffuse Gaussian gives all the essential features of the potential of these molecules.
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Hall, G.G., Tsujinaga, K. The molecular electrostatic potential of some simple molecules. Theoret. Chim. Acta 69, 425–436 (1986). https://doi.org/10.1007/BF00526701
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DOI: https://doi.org/10.1007/BF00526701