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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Kuznetsov V (ed) (1980) Theory of valency in progress. Mir Publ, Moscow
Gopinathan MS, Jug K (1983) Theor Chim Acta 63:497
Armstrong DR, Perkins PG, Stewart JJP (1973) J Chem Soc Dalton Trans 838
Borisova NP, Semenov SG (1973) Vestnic Leningradskogo Univ. N16, 119 (in Russian)
Evarestov RA, Veryazov VA (1990) Phys Status Solidi (b) 157:281
Löwdin P (1970) Adv Quant Chem 5:185
Reed AE, Weinstock RB, Weinhold F (1985) J Chem Phys 83:735
Wiberg KB (1968) Tetrahedron 24:1083
Giambiagi MS, Giambiagi M, Jorge FE (1985) Theor Chim Acta 68:337
Kar T, Sannigrahi AB, Mukherjee DC (1987) J Molec Struct (Theorchem) 153:93
Jug K, Fasold E, Gopinathan MS (1989) J Comput Chem 10:965
Sichel J, Whitehead MA (1968) Theor Chim Acta 11:220
Tables of interatomic distances and configuration in molecules and ions (1958 and 1965). Chemical Soc, London
Evarestov RA, Veryazov VA (1990) Phys Status Solidi (b) 158:201
Evarestov RA, Veryazov VA (1991) Phys Status Solidi (b) 165 (in press)
Jug K, Buss S (1985) J Comput Chem 6:507
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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
- Electron structure
- CNDO calculation