QUANTUM-CHEMICAL CALCULATION OF NICKEL AND COPPER ATOMIC VALENCIES INCRYSTALLINE OXIDES

Authors
EVARESTOV RA TUPITSIN II VERYAZOV VA
Citation
Ra. Evarestov et al., QUANTUM-CHEMICAL CALCULATION OF NICKEL AND COPPER ATOMIC VALENCIES INCRYSTALLINE OXIDES, International journal of quantum chemistry, 52(2), 1994, pp. 295-299
Citations number
18
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
52
Issue
2
Year of publication
1994
Pages
295 - 299
Database
ISI
SICI code
0020-7608(1994)52:2<295:QCONAC>2.0.ZU;2-L
Abstract
A new quantum chemical definition is proposed of the full atomic valen ce, V-A, taking into account both the covalent and ionic parts of the chemical bonds formed by atoms in molecules and crystals. The full ato mic valencies, covalencies, and charges on atoms are calculated for ni ckel-oxygen crystalline compounds in the CNDO band theory approximatio n. A comparison of the chemical bonding in nickel and copper crystalli ne oxides is given. (C) 1994 John Wiley & Sons, Inc.