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Description
| - Pomocí TD-DFT a MRCI method byl studován vliv geometrických změn na spinovou multiplicitu základních stavů oktaedrálních komplexů ruthenia(II/III) a osmia(II/III). Na příkladu [RuCl6](4-) komplexu bylo ukázáno, že teprve po optimalizaci molekulové geometrie v roztoku, což vede ke zkrácení M-L vazebných délek o 0.2 Å, je dosaženo správného pořadí spinových stavů. (cs)
- The influence of geometrical changes on the spin multiplicity of the ground states of the octahedral ruthenium(II/III) and osmium(II/III) complexes is investigated using the TD-DFT and MRCI methods. On the example of the [RuCl6](4-) complex, we show that only after the optimisation of the molecular geometry in a solvent, which shortens the M-L bond lengths by 0.2 Å, is the correct order of spin states obtained.
- The influence of geometrical changes on the spin multiplicity of the ground states of the octahedral ruthenium(II/III) and osmium(II/III) complexes is investigated using the TD-DFT and MRCI methods. On the example of the [RuCl6](4-) complex, we show that only after the optimisation of the molecular geometry in a solvent, which shortens the M-L bond lengths by 0.2 Å, is the correct order of spin states obtained. (en)
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Title
| - Are octahedral ruthenium (II/III) and osmium (II/III) complexes always low-spin?
- Jsou oktadedrální komplexy ruthenia (II,III) a osmia (II,III) vždy nízkospinové? (cs)
- Are octahedral ruthenium (II/III) and osmium (II/III) complexes always low-spin? (en)
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skos:prefLabel
| - Are octahedral ruthenium (II/III) and osmium (II/III) complexes always low-spin?
- Jsou oktadedrální komplexy ruthenia (II,III) a osmia (II,III) vždy nízkospinové? (cs)
- Are octahedral ruthenium (II/III) and osmium (II/III) complexes always low-spin? (en)
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skos:notation
| - RIV/61388963:_____/08:00313355!RIV09-AV0-61388963
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(LC512), Z(AV0Z40550506)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/61388963:_____/08:00313355
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - ruthenium complexes; osmium; spin state; electronic spectra (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Collection of Czechoslovak Chemical Communications
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Rulíšek, Lubomír
- Srnec, Martin
- Chalupský, Jakub
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http://linked.open...ain/vavai/riv/wos
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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is http://linked.open...avai/riv/vysledek
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