Summary
The electric field around a molecule is generated by the charge dis tribution of its constituents: positively charged atomic nuclei, which are well approximated by point charges, and negatively charged electrons, whose proba bility density distribution can be computed from quantum mechanics (Atoms in Molecules: A Quantum Theory, Clarendon, Oxford, 1990). For the purposes of molecular mechanics or dynamics, the charge distribution is often approximated by a collection of point charges, with either a single partial charge at each atomic nucleus position, representing both the nucleus and the electrons near it, or as several different point charges per atom.
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Max, N., Weinkauf, T. (2009). Critical Points of the Electric Field from a Collection of Point Charges. In: Hege, HC., Polthier, K., Scheuermann, G. (eds) Topology-Based Methods in Visualization II. Mathematics and Visualization. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-88606-8_8
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