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Description
  • DFT studie EPR hyperjemného štěpení vanadocenových komplexů (cs)
  • 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. (en)
Title
  • DFT studie EPR hyperjemného štěpení vanadocenových komplexů (cs)
  • A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes
  • A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes (en)
skos:prefLabel
  • DFT studie EPR hyperjemného štěpení vanadocenových komplexů (cs)
  • A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes
  • A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes (en)
skos:notation
  • RIV/00216275:25310/04:00001400!RIV08-MSM-25310___
http://linked.open.../vavai/riv/strany
  • 291-298
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • Z(MSM 253100001)
http://linked.open...iv/cisloPeriodika
  • 1-3
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 552885
http://linked.open...ai/riv/idVysledku
  • RIV/00216275:25310/04:00001400
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • metallocene; vanadium; DFT calculations; EPR spectroscopy; HFC tenser (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [5D7D8157F28D]
http://linked.open...i/riv/nazevZdroje
  • Chemical Physics
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 305
http://linked.open...iv/tvurceVysledku
  • Nachtigall, Petr
  • Vinklárek, Jaromír
  • Honzíček, Jan
http://linked.open...n/vavai/riv/zamer
issn
  • 0301-0104
number of pages
http://localhost/t...ganizacniJednotka
  • 25310
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