Quantum-chemical definition of the atomic valence in molecules and crystals
作者： R. A. Evarestov , V. A. Veryazov
DOI: 10.1007/BF01113380
关键词: Computational chemistry 、 Octet rule 、 Core electron 、 Formal charge 、 Modern valence bond theory 、 Chemical bond 、 Molecular physics 、 Valence electron 、 Generalized valence bond 、 Valence (chemistry) 、 Chemistry
摘要: A new quantum-chemical definition is given of the full atomic valence taking into account both covalent and ionic parts chemical bonds formed by an atom in molecules crystals. Full close to formal (“classical”) a wide row compounds. The theoretical consideration CNDO calculations crystals are made justify validity definition.
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