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Quantum-chemical definition of the atomic valence in molecules and crystals

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Summary

A new quantum-chemical definition is given of the full atomic valence taking into account both the covalent and ionic parts of the chemical bonds formed by an atom in molecules and crystals. Full valence is close to formal (“classical”) valence of an atom in a wide row of compounds. The theoretical consideration and the CNDO calculations of molecules and crystals are made to justify the validity of the full valence definition.

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Evarestov, R.A., Veryazov, V.A. Quantum-chemical definition of the atomic valence in molecules and crystals. Theoret. Chim. Acta 81, 95–103 (1991). https://doi.org/10.1007/BF01113380

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Key words

  • Valency
  • Electron structure
  • CNDO calculation