In this paper we combine atomic and molecular data, which are displayed in their periodic systems, in such a way as to take the discrete gradient. Then we act on the resulting vector field with the discrete vector divergence. The curl is obviously zero; the scalar field is conservative. We act on the original data with the discrete Laplacian operator (the iterated average utilizing only data on a border which contains the extreme values). The properties considered are atomic electronegativity, ionization potential and radius; and diatomic-molecular dissociation potential and internuclear separation. The calculus should work well to highlight the local energy minima of the nuclear valley of stability.
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Hefferlin, R. Discrete vector calculus on periodic systems of atoms and molecules. J Math Chem 43, 386–394 (2008). https://doi.org/10.1007/s10910-007-9251-9
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DOI: https://doi.org/10.1007/s10910-007-9251-9