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Statements

Subject Item
n2:RIV%2F00216275%3A25310%2F04%3A00001400%21RIV08-MSM-25310___
rdf:type
skos:Concept n9:Vysledek
dcterms:description
Suitability of various exchange-correlation functionals for calculations of HFC tensors was investigated. It was found that A(iso) calculated with B3PW91 functional correlates fairly well with experimental A(iso) for broad range of vanadocene compounds. Simple scaling of calculated A(iso) was proposed. A good correspondence between experimental HFC tensors and those calculated at DFT optimised geometries was found. It is shown that structure of vanadocene complex can be assigned based on the comparison of experimental and theoretical HFC tensors and several examples are presented. The exchange functionals with large mixing of exact exchange (BHPB86) give A(iso) with an error that depends on the extent of spin-contamination of the wavefunction. Suitability of various exchange-correlation functionals for calculations of HFC tensors was investigated. It was found that A(iso) calculated with B3PW91 functional correlates fairly well with experimental A(iso) for broad range of vanadocene compounds. Simple scaling of calculated A(iso) was proposed. A good correspondence between experimental HFC tensors and those calculated at DFT optimised geometries was found. It is shown that structure of vanadocene complex can be assigned based on the comparison of experimental and theoretical HFC tensors and several examples are presented. The exchange functionals with large mixing of exact exchange (BHPB86) give A(iso) with an error that depends on the extent of spin-contamination of the wavefunction. DFT studie EPR hyperjemného štěpení vanadocenových komplexů
dcterms:title
A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes DFT studie EPR hyperjemného štěpení vanadocenových komplexů
skos:prefLabel
DFT studie EPR hyperjemného štěpení vanadocenových komplexů A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes
skos:notation
RIV/00216275:25310/04:00001400!RIV08-MSM-25310___
n3:strany
291-298
n3:aktivita
n8:Z
n3:aktivity
Z(MSM 253100001)
n3:cisloPeriodika
1-3
n3:dodaniDat
n16:2008
n3:domaciTvurceVysledku
n17:1747681 n17:7774214
n3:druhVysledku
n13:J
n3:duvernostUdaju
n10:S
n3:entitaPredkladatele
n18:predkladatel
n3:idSjednocenehoVysledku
552885
n3:idVysledku
RIV/00216275:25310/04:00001400
n3:jazykVysledku
n15:eng
n3:klicovaSlova
metallocene; vanadium; DFT calculations; EPR spectroscopy; HFC tenser
n3:klicoveSlovo
n5:metallocene n5:HFC%20tenser n5:EPR%20spectroscopy n5:DFT%20calculations n5:vanadium
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[5D7D8157F28D]
n3:nazevZdroje
Chemical Physics
n3:obor
n14:CA
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
3
n3:rokUplatneniVysledku
n16:2004
n3:svazekPeriodika
305
n3:tvurceVysledku
Vinklárek, Jaromír Nachtigall, Petr Honzíček, Jan
n3:zamer
n11:MSM%20253100001
s:issn
0301-0104
s:numberOfPages
8
n4:organizacniJednotka
25310