Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides
(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.
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https://lup.lub.lu.se/record/6548b294-375f-4310-905b-f165e0ce77d2
- author
- Evarestov, R. A. ; Tupitsin, I. I. and Veryazov, V. A. LU
- publishing date
- 1994-01-01
- 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 & 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}}, }