An electron number distribution view of chemical bonds in real space.
Several key concepts of chemical bonding theory, such as electron pair sharing, polarity, charge transfer, multiple bonding, etc., are shown to be recovered from the statistical properties of multivariate electron number distribution functions. The latter are constructed from the real-space atomic partition provided by the quantum theory of atoms in molecules. We present the basic formalism and several exemplifying calculations.
Martín Pendás
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Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, E-33006, Oviedo, Spain. angel@fluor.quimica.uniovi.es
Francisco
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Blanco
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D004583:Electrons; D008956:Models, Chemical; D015233:Models, Statistical; D011789:Quantum Theory