Local characteristics of the electronic structure of molecular systems predicted by the unrestricted Hartree-Fock method
(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
- Veryazov, V. A. LU ; Leko, A. V. ; Panin, A. I. and Evarestov, R. A.
- publishing date
- 2000-01
- 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}}, }