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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F00%3A00002511%21RIV%2F2002%2FMSM%2F143102%2FN
rdf:type
skos:Concept n12:Vysledek
dcterms: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
dcterms:title
Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes
skos:prefLabel
Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes
skos:notation
RIV/00216224:14310/00:00002511!RIV/2002/MSM/143102/N
n3:strany
11900
n3:aktivita
n9:Z
n3:aktivity
Z(MSM 143100011)
n3:cisloPeriodika
48
n3:dodaniDat
n15:2002
n3:domaciTvurceVysledku
n8:7541627 n8:1962604
n3:druhVysledku
n18:J
n3:duvernostUdaju
n11:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
716921
n3:idVysledku
RIV/00216224:14310/00:00002511
n3:jazykVysledku
n14:eng
n3:klicovaSlova
Density functional theory, EPR parameters, hyperfine coupling constants, transition metal complexes, spin polarization
n3:klicoveSlovo
n5:spin%20polarization n5:Density%20functional%20theory n5:hyperfine%20coupling%20constants n5:EPR%20parameters n5:transition%20metal%20complexes
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[CF85C55D4BF9]
n3:nazevZdroje
The Journal of the American Chemical Society
n3:obor
n16:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
3
n3:pocetUcastnikuAkce
0
n3:pocetZahranicnichUcastnikuAkce
0
n3:rokUplatneniVysledku
n15:2000
n3:svazekPeriodika
122
n3:tvurceVysledku
Kaupp, Martin Kubáček, Pavel Munzarová, Markéta
n3:zamer
n4:MSM%20143100011
s:issn
0002-7863
s:numberOfPages
14
n6:organizacniJednotka
14310