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| Content Provider | Springer Nature Link |
|---|---|
| Author | Ruzankin, S. Ph. Shubin, A. A. Koval’skii, V. Yu. Zil’berberg, I. L. |
| Copyright Year | 2016 |
| 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. |
| Starting Page | 997 |
| Ending Page | 1014 |
| Page Count | 18 |
| File Format | |
| ISSN | 00224766 |
| Journal | Journal of Structural Chemistry |
| Volume Number | 57 |
| Issue Number | 5 |
| e-ISSN | 15738779 |
| Language | English |
| Publisher | Pleiades Publishing |
| Publisher Date | 2016-12-16 |
| Publisher Place | Moscow |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | density functional theory solutions with broken spin symmetry paired orbital basis set spin density iron hydroxide C–H bond dissociation Fe(IV)=O Fe(III)–O$^{∙}$ V=O group dissociation Inorganic Chemistry Physical Chemistry Atomic, Molecular, Optical and Plasma Physics Atomic/Molecular Structure and Spectra Solid State Physics |
| Content Type | Text |
| Resource Type | Article |
| Subject | Materials Chemistry Physical and Theoretical Chemistry Inorganic Chemistry |
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