Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides

R. A. Evarestov; I. I. Tupitsin; V. A. Veryazov

doi:10.1002/qua.560520204

Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides

R. A. Evarestov, I. I. Tupitsin, V. A. Veryazov

Saint Petersburg State University

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	295-299
Number of pages	5
Journal	International Journal of Quantum Chemistry
Volume	52
Issue number	2
DOIs	https://doi.org/10.1002/qua.560520204
Publication status	Published - 1994 Jan 1
Externally published	Yes

Subject classification (UKÄ)

Theoretical Chemistry (including Computational Chemistry)

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10.1002/qua.560520204

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AB - A new quantum chemical definition is proposed of the full atomic valence, VA, 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.

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Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides

Abstract

Subject classification (UKÄ)

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