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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F99%3A00002120%21RIV%2F2002%2FMSM%2F143102%2FN
rdf:type
skos:Concept n6:Vysledek
dcterms:description
The performance of various density functional approaches for the calculation of electron paramagnetic resonance (EPR) hyperfine coupling constants in transition metal complexes has been evaluated critically by comparison with experimental data and high-level coupled-cluster results for 21 systems, representing a large variety of different electronic situations. While both gradient-corrected and hybrid functionals allow the calculation of isotropic metal hyperfine coupling constants to within ca. 10-15% for the less critical cases (e.g., ScO, TiN, TiO, VO, MnO, MnF), none of the functionals investigated performs well for all complexes. Gradient-corrected functionals tend to underestimate the important core-shell spin polarization. While this may be improved by exact-exchange mixing in some cases, the accompanying spin contamination may even lead to a deterioration of the results for other complexes. We also identify cases, where essentially none of the functionals performs satisfactorily. In the absenc The performance of various density functional approaches for the calculation of electron paramagnetic resonance (EPR) hyperfine coupling constants in transition metal complexes has been evaluated critically by comparison with experimental data and high-level coupled-cluster results for 21 systems, representing a large variety of different electronic situations. While both gradient-corrected and hybrid functionals allow the calculation of isotropic metal hyperfine coupling constants to within ca. 10-15% for the less critical cases (e.g., ScO, TiN, TiO, VO, MnO, MnF), none of the functionals investigated performs well for all complexes. Gradient-corrected functionals tend to underestimate the important core-shell spin polarization. While this may be improved by exact-exchange mixing in some cases, the accompanying spin contamination may even lead to a deterioration of the results for other complexes. We also identify cases, where essentially none of the functionals performs satisfactorily. In the absenc
dcterms:title
A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes
skos:prefLabel
A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes
skos:notation
RIV/00216224:14310/99:00002120!RIV/2002/MSM/143102/N
n4:strany
9966
n4:aktivita
n16:Z
n4:aktivity
Z(MSM 143100011)
n4:cisloPeriodika
48
n4:dodaniDat
n13:2002
n4:domaciTvurceVysledku
n11:1962604
n4:druhVysledku
n18:J
n4:duvernostUdaju
n17:S
n4:entitaPredkladatele
n14:predkladatel
n4:idSjednocenehoVysledku
734012
n4:idVysledku
RIV/00216224:14310/99:00002120
n4:jazykVysledku
n10:eng
n4:klicovaSlova
Coupled-Cluster methods, density functional theory, EPR parameters, hyperfine coupling constants, transition metal complexes
n4:klicoveSlovo
n7:density%20functional%20theory n7:Coupled-Cluster%20methods n7:hyperfine%20coupling%20constants n7:transition%20metal%20complexes n7:EPR%20parameters
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[95685E5F36BE]
n4:nazevZdroje
J. Phys. Chem.
n4:obor
n8:CF
n4:pocetDomacichTvurcuVysledku
1
n4:pocetTvurcuVysledku
2
n4:pocetUcastnikuAkce
0
n4:pocetZahranicnichUcastnikuAkce
0
n4:rokUplatneniVysledku
n13:1999
n4:svazekPeriodika
103
n4:tvurceVysledku
Munzarová, Markéta Kaupp, Martin
n4:zamer
n12:MSM%20143100011
s:issn
1089-5639
s:numberOfPages
17
n15:organizacniJednotka
14310