Analysis of spin-polarized solutions in the basis set of paired orbitals
- Авторы: Ruzankin S.P.1, Shubin A.A.1, Koval’skii V.Y.1, Zil’berberg I.L.1
-
Учреждения:
- Boreskov Institute of Catalysis, Siberian Branch
- Выпуск: Том 57, № 5 (2016)
- Страницы: 997-1014
- Раздел: Article
- URL: https://bakhtiniada.ru/0022-4766/article/view/160271
- DOI: https://doi.org/10.1134/S0022476616050218
- ID: 160271
Цитировать
Аннотация
This work is a brief review of the authors’ applications of Löwdin–Amos–Hall paired orbitals for the analysis of spin-polarized DFT solutions. The possibilities of this approach are demonstrated on the example (1) of models of Fe(III) hydroxocomplexes with two forms of the terminal oxo center, which are involved in the detachment of methane hydrogen, and (2) models of vanadium oxide experiencing the dissociation of the vanadyl group.
Об авторах
S. Ruzankin
Boreskov Institute of Catalysis, Siberian Branch
Email: I.L.Zilberberg@catalysis.ru
Россия, Novosibirsk
A. Shubin
Boreskov Institute of Catalysis, Siberian Branch
Email: I.L.Zilberberg@catalysis.ru
Россия, Novosibirsk
V. Koval’skii
Boreskov Institute of Catalysis, Siberian Branch
Email: I.L.Zilberberg@catalysis.ru
Россия, Novosibirsk
I. Zil’berberg
Boreskov Institute of Catalysis, Siberian Branch
Автор, ответственный за переписку.
Email: I.L.Zilberberg@catalysis.ru
Россия, Novosibirsk
Дополнительные файлы
