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Quantum-chemical definition of the atomic valence in molecules and crystals

Evarestov, R. A. and Veryazov, V. A. LU orcid (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.

Please use this url to cite or link to this publication:
author
and
publishing date
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}},
}