Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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.
Язык оригинала | английский |
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Страницы (с-по) | 1286-1290 |
Число страниц | 5 |
Журнал | Physics of the Solid State |
Том | 41 |
Номер выпуска | 8 |
DOI | |
Состояние | Опубликовано - авг 1999 |
ID: 84356703