Local characteristics of crystal electronic structure in the Hartree-Fock method
(1999) In Physics of the Solid State 41(8). p.1286-1290- Abstract
The formalism developed in molecular theory for calculation of local electronic-structure characteristics in a nonorthogonal atomic basis is generalized to systems with translational symmetry. Expressions have been derived to describe the bond orders, covalency, and valence in a crystal for restricted and unrestricted Hartree-Fock methods. Nonempirical electronic-structure calculations and an analysis of chemical bonding in the TiO2, Ti2O3, and TiO titanium oxide crystals have been performed.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/788866bc-9489-4f5f-93e9-da653cc7f5b7
- author
- Veryazov, V. A. LU ; Leko, A. V. and Évarestov, R. A.
- publishing date
- 1999-08-01
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physics of the Solid State
- volume
- 41
- issue
- 8
- pages
- 5 pages
- publisher
- MAIK Nauka/Interperiodica
- external identifiers
-
- scopus:0033244020
- ISSN
- 1063-7834
- DOI
- 10.1134/1.1130983
- language
- English
- LU publication?
- no
- id
- 788866bc-9489-4f5f-93e9-da653cc7f5b7
- date added to LUP
- 2019-05-22 14:30:52
- date last changed
- 2022-08-18 03:39:09
@article{788866bc-9489-4f5f-93e9-da653cc7f5b7, abstract = {{<p>The formalism developed in molecular theory for calculation of local electronic-structure characteristics in a nonorthogonal atomic basis is generalized to systems with translational symmetry. Expressions have been derived to describe the bond orders, covalency, and valence in a crystal for restricted and unrestricted Hartree-Fock methods. Nonempirical electronic-structure calculations and an analysis of chemical bonding in the TiO<sub>2</sub>, Ti<sub>2</sub>O<sub>3</sub>, and TiO titanium oxide crystals have been performed.</p>}}, author = {{Veryazov, V. A. and Leko, A. V. and Évarestov, R. A.}}, issn = {{1063-7834}}, language = {{eng}}, month = {{08}}, number = {{8}}, pages = {{1286--1290}}, publisher = {{MAIK Nauka/Interperiodica}}, series = {{Physics of the Solid State}}, title = {{Local characteristics of crystal electronic structure in the Hartree-Fock method}}, url = {{http://dx.doi.org/10.1134/1.1130983}}, doi = {{10.1134/1.1130983}}, volume = {{41}}, year = {{1999}}, }