Unrestricted density functional theory of the bonding between NO radical and ferrous ion

Autor:	Sergey Ph. Ruzankin, Georgii M. Zhidomirov, Igor Zilberberg, Sergey Malykhin
Rok vydání:	2004
Předmět:	Crystallography Atomic orbital Covalent bond Chemistry Computational chemistry Center (category theory) General Physics and Astronomy Density functional theory Electron Physical and Theoretical Chemistry Ground state Unit (ring theory) Ion
Zdroj:	Chemical Physics Letters. 394:392-396
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2004.06.144
Popis:	Bonding between NO and the Fe(II) center to form so-called {FeNO} 7 unit has been studied using simplistic Fe(NO)(OH) 2 system within the unrestricted density functional theory using hybrid and pure exchange-correlation functionals. To analyze in details the obtained unrestricted solution for ground state with S z = 3/2 corresponding Kohn–Sham determinant is expanded in the basis of Lowdin–Amos–Hall paired orbitals. This expansion allowed us to assign the electron structure of {FeNO} 7 unit as a mixture of charge-transfer configurations {Fe + ⋯NO + } and {Fe 3+ ⋯NO − }, and the covalent configuration {Fe 2+ = NO 0 }.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1d8589fcdd24018e86251a347388c485 https://doi.org/10.1016/j.cplett.2004.06.144 Zobrazit plný text záznamu Full Text from ScienceDirect