Electronegativity-equalization method for the calculation of atomic charges in molecules

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Veröffentlicht in:	Journal of the American Chemical Society 1986-07, Vol.108 (15), p.4315-4320
Hauptverfasser:	Mortier, Wilfried J, Ghosh, Swapan K, Shankar, S
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics Semi-empirical and empirical calculations (differential overlap, hückel, ppp methods, etc.)
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