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Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides
Author(s) -
Evarestov R. A.,
Tupitsin I. I.,
Veryazov V. A.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520204
Subject(s) - nickel , quantum chemical , chemistry , copper , chemical bond , valence (chemistry) , ionic bonding , covalent bond , cndo/2 , molecule , chemical physics , inorganic chemistry , ion , organic chemistry
Abstract A new quantum chemical definition is proposed of the full atomic valence, V A , taking into account both the covalent and ionic parts of the chemical bonds formed by atoms in molecules and crystals. The full atomic valencies, covalencies, and charges on atoms are calculated for nickel–oxygen crystalline compounds in the CNDO band theory approximation. A comparison of the chemical bonding in nickel and copper crystalline oxides is given. © 1994 John Wiley & Sons, Inc.