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Local characteristics of the electronic structure of molecular systems predicted by the unrestricted Hartree-Fock method

Veryazov, V. A. LU orcid ; Leko, A. V. ; Panin, A. I. and Evarestov, R. A. (2000) In Russian Journal of Physical Chemistry A 74(1). p.24-29
Abstract

The formalism underlying the calculations of local characteristics of the electronic structure of molecules and crystals by ab initio quantum-chemical methods was considered. Formulas for the bond order and the covalence and full valence of atoms in molecules and crystals were derived within the framework of the restricted and unrestricted Hartree-Fock methods. The correctness of the proposed approach was demonstrated by the Hartree-Fock and CAS SCF calculations of the electronic structure of the Ti2O3 crystal (by using the band and cluster models).

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author
; ; and
publishing date
type
Contribution to journal
publication status
published
subject
in
Russian Journal of Physical Chemistry A
volume
74
issue
1
pages
6 pages
publisher
Pleiades Publishing
external identifiers
  • scopus:0034341927
ISSN
0036-0244
language
English
LU publication?
no
id
6c979a8f-a08a-46b9-8608-3bf8f12b46e4
date added to LUP
2019-05-22 14:29:56
date last changed
2022-01-31 20:38:08
@article{6c979a8f-a08a-46b9-8608-3bf8f12b46e4,
  abstract     = {{<p>The formalism underlying the calculations of local characteristics of the electronic structure of molecules and crystals by ab initio quantum-chemical methods was considered. Formulas for the bond order and the covalence and full valence of atoms in molecules and crystals were derived within the framework of the restricted and unrestricted Hartree-Fock methods. The correctness of the proposed approach was demonstrated by the Hartree-Fock and CAS SCF calculations of the electronic structure of the Ti<sub>2</sub>O<sub>3</sub> crystal (by using the band and cluster models).</p>}},
  author       = {{Veryazov, V. A. and Leko, A. V. and Panin, A. I. and Evarestov, R. A.}},
  issn         = {{0036-0244}},
  language     = {{eng}},
  number       = {{1}},
  pages        = {{24--29}},
  publisher    = {{Pleiades Publishing}},
  series       = {{Russian Journal of Physical Chemistry A}},
  title        = {{Local characteristics of the electronic structure of molecular systems predicted by the unrestricted Hartree-Fock method}},
  volume       = {{74}},
  year         = {{2000}},
}