Analysis of Spin-Polarized Solutions in the Basis Set of Paired Orbitals Review
| Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 2016, Volume: 57, Number: 5, Pages: 997-1014 Pages count : 18 DOI: 10.1134/S0022476616050218 | ||
| Tags | C–H bond dissociation, density functional theory, Fe(III)–O∙, Fe(IV)=O, iron hydroxide, paired orbital basis set, solutions with broken spin symmetry, spin density, V=O group dissociation | ||
| Authors |
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| Affiliations |
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Funding (1)
| 1 | Federal Agency for Scientific Organizations | V.44.2.2. |
Abstract:
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.
Cite:
Ruzankin S.P.
, Shubin A.A.
, Kovalʹskii V.Y.
, Zil'berberg I.L.
Analysis of Spin-Polarized Solutions in the Basis Set of Paired Orbitals
Journal of Structural Chemistry. 2016. V.57. N5. P.997-1014. DOI: 10.1134/S0022476616050218 WOS Scopus РИНЦ ANCAN OpenAlex
Analysis of Spin-Polarized Solutions in the Basis Set of Paired Orbitals
Journal of Structural Chemistry. 2016. V.57. N5. P.997-1014. DOI: 10.1134/S0022476616050218 WOS Scopus РИНЦ ANCAN OpenAlex
Original:
Рузанкин С.Ф.
, Шубин А.А.
, Ковальский В.Ю.
, Зильберберг И.Л.
Анализ спин-поляризованных решений в базисе парных орбиталей
Журнал структурной химии. 2016. Т.57. №5. С.1047-1065. DOI: 10.15372/JSC20160521RSCI РИНЦ OpenAlex
Анализ спин-поляризованных решений в базисе парных орбиталей
Журнал структурной химии. 2016. Т.57. №5. С.1047-1065. DOI: 10.15372/JSC20160521RSCI РИНЦ OpenAlex
Dates:
| Submitted: | Dec 28, 2015 |
| Published print: | Sep 1, 2016 |
| Published online: | Dec 16, 2016 |
Identifiers:
| Web of science: | WOS:000390016500021 |
| Scopus: | 2-s2.0-85006171411 |
| Elibrary: | 29473673 |
| Chemical Abstracts: | 2016:2104449 |
| Chemical Abstracts (print): | 171:254891 |
| OpenAlex: | W2565122082 |