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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F00%3A00002513%21RIV%2F2002%2FMSM%2F143102%2FN
rdf:type
skos:Concept n13:Vysledek
dcterms:description
The implementation and application of d. functional methods to calc. NMR and EPR parameters (e.g. chem. shifts, spin-spin coupling consts., electronic g-tensors, hyperfine and nuclear quadrupole coupling consts.) for heavy element compds. is reported. Emphasis will be placed on the use of effective core potentials (ECPs) to include efficiently scalar relativistic effects, and of spin-orbit pseudopotentials (SO-ECPs) to account at the same time for spin-orbit coupling. Among other things, this allows us to compute spin-orbit corrections to NMR chem. shifts of light nuclei in the neighborhood of heavy atoms (e.g. for ligands in transition metal complexes). Using this new ECP-SO/ECP based approach, EPR electronic g-tensors may be calcd. even for large systems with many heavy atoms. Application examples to various areas of heavy-element chem. will be discussed. as well as transition metal complexes. The implementation and application of d. functional methods to calc. NMR and EPR parameters (e.g. chem. shifts, spin-spin coupling consts., electronic g-tensors, hyperfine and nuclear quadrupole coupling consts.) for heavy element compds. is reported. Emphasis will be placed on the use of effective core potentials (ECPs) to include efficiently scalar relativistic effects, and of spin-orbit pseudopotentials (SO-ECPs) to account at the same time for spin-orbit coupling. Among other things, this allows us to compute spin-orbit corrections to NMR chem. shifts of light nuclei in the neighborhood of heavy atoms (e.g. for ligands in transition metal complexes). Using this new ECP-SO/ECP based approach, EPR electronic g-tensors may be calcd. even for large systems with many heavy atoms. Application examples to various areas of heavy-element chem. will be discussed. as well as transition metal complexes.
dcterms:title
Density functional calculations of NMR and EPR parameters for heavy-element compounds. Density functional calculations of NMR and EPR parameters for heavy-element compounds.
skos:prefLabel
Density functional calculations of NMR and EPR parameters for heavy-element compounds. Density functional calculations of NMR and EPR parameters for heavy-element compounds.
skos:notation
RIV/00216224:14310/00:00002513!RIV/2002/MSM/143102/N
n3:strany
COMP-014
n3:aktivita
n15:Z
n3:aktivity
Z(MSM 143100011)
n3:dodaniDat
n5:2002
n3:domaciTvurceVysledku
n18:1962604
n3:druhVysledku
n7:D
n3:duvernostUdaju
n17:S
n3:entitaPredkladatele
n9:predkladatel
n3:idSjednocenehoVysledku
708230
n3:idVysledku
RIV/00216224:14310/00:00002513
n3:jazykVysledku
n11:eng
n3:klicovaSlova
Density functional theory, g-tensors, spin-orbit coupling
n3:klicoveSlovo
n4:g-tensors n4:spin-orbit%20coupling n4:Density%20functional%20theory
n3:kontrolniKodProRIV
[EEF358DDC8C4]
n3:mistoKonaniAkce
Washington, D.C.
n3:mistoVydani
Washington, D.C.
n3:nazevZdroje
Book of Abstracts, 219th ACS National Meeting
n3:obor
n16:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
5
n3:pocetUcastnikuAkce
0
n3:pocetZahranicnichUcastnikuAkce
0
n3:rokUplatneniVysledku
n5:2000
n3:tvurceVysledku
Malkina, Olga L. Munzarová, Markéta Kaupp, Martin Vaara, Juha Malkin, Vladimir G.
n3:typAkce
n21:WRD
n3:zahajeniAkce
2000-01-01+01:00
n3:zamer
n14:MSM%20143100011
s:numberOfPages
1
n6:hasPublisher
American Chemical Society
n20:isbn
0-8412-3731-X
n19:organizacniJednotka
14310