About: CCSD(T) calculations of equilibrium geometries and spectroscopic constants for the diatomics S-2, NF, NS, and their ions     Goto   Sponge   NotDistinct   Permalink

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Description
  • Na určení rovnovážných vazebných délek a harmonických vibračních frekvencí S-2, NF, NS a jejich positivně a negativně nabitých iontů byl použit náročný přístup CCSD(T). Získané hodnoty energií byly extrapolovány k limitě CBS požitím korelačně konsistentní báze v rozsahu DZ až 5Z. Na této úrovni teorie byly dále určeny disociační energie. (cs)
  • To determine ground state bond length and harmonic vibrational frequencies of S2, NF and NS as well as their negatively and positively charged ions, the sophisticated CCSD(T) approach was used. The obtained energies were extrapolated to CBS limit using correlation consistent basis set from DZ to 5Z extent. Furthermore, at this level of theory the dissociation energies were determined.
  • To determine ground state bond length and harmonic vibrational frequencies of S2, NF and NS as well as their negatively and positively charged ions, the sophisticated CCSD(T) approach was used. The obtained energies were extrapolated to CBS limit using correlation consistent basis set from DZ to 5Z extent. Furthermore, at this level of theory the dissociation energies were determined. (en)
Title
  • CCSD(T) calculations of equilibrium geometries and spectroscopic constants for the diatomics S-2, NF, NS, and their ions
  • CCSD(T) calculations of equilibrium geometries and spectroscopic constants for the diatomics S-2, NF, NS, and their ions (en)
  • CCSD(T) výpočet rovnovážných geometrií a spektroskopických konstant S-2, NF, NS a jejich iontů (cs)
skos:prefLabel
  • CCSD(T) calculations of equilibrium geometries and spectroscopic constants for the diatomics S-2, NF, NS, and their ions
  • CCSD(T) calculations of equilibrium geometries and spectroscopic constants for the diatomics S-2, NF, NS, and their ions (en)
  • CCSD(T) výpočet rovnovážných geometrií a spektroskopických konstant S-2, NF, NS a jejich iontů (cs)
skos:notation
  • RIV/00216305:26220/04:PU62899!RIV08-GA0-26220___
http://linked.open.../vavai/riv/strany
  • 137-142
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA102/02/1414), P(KSK4050111), Z(AV0Z4050913)
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
  • 556950
http://linked.open...ai/riv/idVysledku
  • RIV/00216305:26220/04:PU62899
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • CCSD(T), harmonic frequencies, dissociation energies, diatomic molecules (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [9E1061BC9BC8]
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...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 303
http://linked.open...iv/tvurceVysledku
  • Czernek, Jiří
  • Živný, Oldřich
http://linked.open...n/vavai/riv/zamer
issn
  • 0301-0104
number of pages
http://localhost/t...ganizacniJednotka
  • 26220
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