About: Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A detailed quantum chemical analysis of the underlying principles of hyperfine coupling in 3d transition metal complexes has been carried out. The explicit evaluation of one- and two-electron integrals for some atomic systems has been used to understand the spin polarization of the core shells. While spin polarization enhances the exchange interaction of the 2s and 2p shells with the singly occupied orbitals, the opposite spin polarization of the 3s and 3p shells arises from the required orthogonality to the 2s and 2p shells, respectively. Core-shell spin polarization in molecules is found to be proportional to the spin population in the valence 3d orbitals but to depend little on other details of bonding. In contrast, the spin polarization of the valence shell depends crucially on the overlap between the singly occupied and certain doubly occupied valence orbitals. Large overlap leads to pronounced spin polarization of these orbitals and, among other things, likely to spin contamination when using UH A detailed quantum chemical analysis of the underlying principles of hyperfine coupling in 3d transition metal complexes has been carried out. The explicit evaluation of one- and two-electron integrals for some atomic systems has been used to understand the spin polarization of the core shells. While spin polarization enhances the exchange interaction of the 2s and 2p shells with the singly occupied orbitals, the opposite spin polarization of the 3s and 3p shells arises from the required orthogonality to the 2s and 2p shells, respectively. Core-shell spin polarization in molecules is found to be proportional to the spin population in the valence 3d orbitals but to depend little on other details of bonding. In contrast, the spin polarization of the valence shell depends crucially on the overlap between the singly occupied and certain doubly occupied valence orbitals. Large overlap leads to pronounced spin polarization of these orbitals and, among other things, likely to spin contamination when using UH (en)
Title	Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes (en)
skos:prefLabel	Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes (en)
skos:notation	RIV/00216224:14310/00:00002511!RIV/2002/MSM/143102/N
http://linked.open.../vavai/riv/strany	11900
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM 143100011)
http://linked.open...iv/cisloPeriodika	48
http://linked.open...vai/riv/dodaniDat	2002
http://linked.open...aciTvurceVysledku	Kubáček, Pavel Munzarová, Markéta
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	716921
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/00:00002511
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Density functional theory, EPR parameters, hyperfine coupling constants, transition metal complexes, spin polarization (en)
http://linked.open.../riv/klicoveSlovo	Density functional theory transition metal complexes EPR parameters hyperfine coupling constants spin polarization
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[CF85C55D4BF9]
http://linked.open...i/riv/nazevZdroje	The Journal of the American Chemical Society
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...UplatneniVysledku	2000
http://linked.open...v/svazekPeriodika	122
http://linked.open...iv/tvurceVysledku	Munzarová, Markéta Kubáček, Pavel Kaupp, Martin
http://linked.open...n/vavai/riv/zamer	http://linked.opendata.cz/resource/domain/vavai/zamer/MSM%20143100011
issn	0002-7863
number of pages	14 (xsd:int)
http://localhost/t...ganizacniJednotka	14310

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