Quantum-chemical definition of the atomic valence in molecules and crystals
(1991) In Theoretica Chimica Acta 81(1-2). p.95-103- Abstract
A new quantum-chemical definition is given of the full atomic valence taking into account both the covalent and ionic parts of the chemical bonds formed by an atom in molecules and crystals. Full valence is close to formal ("classical") valence of an atom in a wide row of compounds. The theoretical consideration and the CNDO calculations of molecules and crystals are made to justify the validity of the full valence definition.
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- author
- Evarestov, R. A. and Veryazov, V. A. LU
- publishing date
- 1991-01-01
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- CNDO calculation, Electron structure, Valency
- in
- Theoretica Chimica Acta
- volume
- 81
- issue
- 1-2
- pages
- 9 pages
- publisher
- Springer
- external identifiers
-
- scopus:0002241542
- ISSN
- 0040-5744
- DOI
- 10.1007/BF01113380
- language
- English
- LU publication?
- no
- id
- 5cec48da-7318-4ac2-8609-66e7498849b2
- date added to LUP
- 2019-05-22 14:36:24
- date last changed
- 2021-09-19 03:47:12
@article{5cec48da-7318-4ac2-8609-66e7498849b2, abstract = {{<p>A new quantum-chemical definition is given of the full atomic valence taking into account both the covalent and ionic parts of the chemical bonds formed by an atom in molecules and crystals. Full valence is close to formal ("classical") valence of an atom in a wide row of compounds. The theoretical consideration and the CNDO calculations of molecules and crystals are made to justify the validity of the full valence definition.</p>}}, author = {{Evarestov, R. A. and Veryazov, V. A.}}, issn = {{0040-5744}}, keywords = {{CNDO calculation; Electron structure; Valency}}, language = {{eng}}, month = {{01}}, number = {{1-2}}, pages = {{95--103}}, publisher = {{Springer}}, series = {{Theoretica Chimica Acta}}, title = {{Quantum-chemical definition of the atomic valence in molecules and crystals}}, url = {{http://dx.doi.org/10.1007/BF01113380}}, doi = {{10.1007/BF01113380}}, volume = {{81}}, year = {{1991}}, }