Standard

Analysis of spin-polarized solutions in the basis set of paired orbitals. / Ruzankin, S. Ph; Shubin, A. A.; Koval’skii, V. Yu et al.

In: Journal of Structural Chemistry, Vol. 57, No. 5, 01.09.2016, p. 997-1014.

Research output: Contribution to journal › Article › peer-review

Harvard

Ruzankin, SP, Shubin, AA, Koval’skii, VY & Zil’berberg, IL 2016, 'Analysis of spin-polarized solutions in the basis set of paired orbitals', Journal of Structural Chemistry, vol. 57, no. 5, pp. 997-1014. https://doi.org/10.1134/S0022476616050218

APA

Ruzankin, S. P., Shubin, A. A., Koval’skii, V. Y., & Zil’berberg, I. L. (2016). Analysis of spin-polarized solutions in the basis set of paired orbitals. Journal of Structural Chemistry, 57(5), 997-1014. https://doi.org/10.1134/S0022476616050218

Vancouver

Ruzankin SP, Shubin AA, Koval’skii VY, Zil’berberg IL. Analysis of spin-polarized solutions in the basis set of paired orbitals. Journal of Structural Chemistry. 2016 Sept 1;57(5):997-1014. doi: 10.1134/S0022476616050218

Author

Ruzankin, S. Ph ; Shubin, A. A. ; Koval’skii, V. Yu et al. / Analysis of spin-polarized solutions in the basis set of paired orbitals. In: Journal of Structural Chemistry. 2016 ; Vol. 57, No. 5. pp. 997-1014.

BibTeX

@article{fc757c486a36431182a238e2960670c8,
title = "Analysis of spin-polarized solutions in the basis set of paired orbitals",
abstract = "This work is a brief review of the authors{\textquoteright} applications of L{\"o}wdin–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.",
keywords = "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",
author = "Ruzankin, {S. Ph} and Shubin, {A. A.} and Koval{\textquoteright}skii, {V. Yu} and Zil{\textquoteright}berberg, {I. L.}",
year = "2016",
month = sep,
day = "1",
doi = "10.1134/S0022476616050218",
language = "English",
volume = "57",
pages = "997--1014",
journal = "Journal of Structural Chemistry",
issn = "0022-4766",
publisher = "Springer GmbH & Co, Auslieferungs-Gesellschaf",
number = "5",

}

RIS

TY - JOUR

T1 - Analysis of spin-polarized solutions in the basis set of paired orbitals

AU - Ruzankin, S. Ph

AU - Shubin, A. A.

AU - Koval’skii, V. Yu

AU - Zil’berberg, I. L.

PY - 2016/9/1

Y1 - 2016/9/1

N2 - 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.

AB - 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.

KW - C–H bond dissociation

KW - density functional theory

KW - Fe(III)–O

KW - Fe(IV)=O

KW - iron hydroxide

KW - paired orbital basis set

KW - solutions with broken spin symmetry

KW - spin density

KW - V=O group dissociation

UR - http://www.scopus.com/inward/record.url?scp=85006171411&partnerID=8YFLogxK

U2 - 10.1134/S0022476616050218

DO - 10.1134/S0022476616050218

M3 - Article

AN - SCOPUS:85006171411

VL - 57

SP - 997

EP - 1014

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 5

ER -

ID: 25403459