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

Evarestov, R. A. ; Tupitsin, I. I. and Veryazov, V. A. LU orcid (1994) In International Journal of Quantum Chemistry 52(2). p.295-299
Abstract

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.

Please use this url to cite or link to this publication:
author
; and
publishing date
type
Contribution to journal
publication status
published
subject
in
International Journal of Quantum Chemistry
volume
52
issue
2
pages
5 pages
publisher
John Wiley & Sons Inc.
external identifiers
  • scopus:84987158939
ISSN
0020-7608
DOI
10.1002/qua.560520204
language
English
LU publication?
no
id
6548b294-375f-4310-905b-f165e0ce77d2
date added to LUP
2019-05-22 14:33:49
date last changed
2021-09-19 04:05:24
@article{6548b294-375f-4310-905b-f165e0ce77d2,
  abstract     = {{<p>A new quantum chemical definition is proposed of the full atomic valence, V<sub>A</sub>, 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 &amp; Sons, Inc.</p>}},
  author       = {{Evarestov, R. A. and Tupitsin, I. I. and Veryazov, V. A.}},
  issn         = {{0020-7608}},
  language     = {{eng}},
  month        = {{01}},
  number       = {{2}},
  pages        = {{295--299}},
  publisher    = {{John Wiley & Sons Inc.}},
  series       = {{International Journal of Quantum Chemistry}},
  title        = {{Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides}},
  url          = {{http://dx.doi.org/10.1002/qua.560520204}},
  doi          = {{10.1002/qua.560520204}},
  volume       = {{52}},
  year         = {{1994}},
}