About: Modelling of Krn+ Clusters. II. Photoabsorption Spectra of Small Clusters (n=2 - 5)     Goto   Sponge   NotDistinct   Permalink

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  • Práce rozšiřuje :recentní výpočty křivek potenciální energie pro iontový dimer kryptonu [R. Kalus et al, Chem. Phys. 294 (2003) 141] o přesné ab initio výpočty transitních dipólových momentů. Výsledky jsou použity v semiempirickém diatomics-in- molecules (DIM) modelování fotoabsorpčních spekter jak při nulové tak i při nenulových teploptách. Bylo použito několika modelů interakcí uvnitř klastru Krn+, kromě standardního DIM modelu je zahrnuta i spin-orbitální interakce v semi-empirické aproximaci a trojčásticové síly jsou reprezentovány polarizačními interakcemi indukovaný dipól – indukovaný dipól. Transitní dipólové momenty jsou počítány pro n > 3 v rámci aproximace bodového náboje se zahrnutím polarizačních efektů. Výsledky jsou v dobrém souhlasu s dostupnými experimentálními daty. (cs)
  • Recently calculated potential energy curves for the krypton dimer cation [R. Kalus et al. Chem. Phys. 294 (2003) 141] are augmented by accurate ab initio calculations of transition dipole moments and used in diatomics-in-molecules modelling of Krn+ (n = 2-5) photoabsorption spectra at both zero and non-zero temperatures. Several models of intra-cluster interactions in Krn+ are used. In addition to a standard diatomics-in-molecules model, the spin-orbit coupling is taken into account through a semiempirical treatment and the most relevant three-body forces are represented by induced dipole --induced dipole polarization interactions. The transition dipole moments are calculated for n > 3 within the point-charge approximation with inclusion of the polarization effects. The results are compared with available experimental data. A reasonable agreement is found.
  • Recently calculated potential energy curves for the krypton dimer cation [R. Kalus et al. Chem. Phys. 294 (2003) 141] are augmented by accurate ab initio calculations of transition dipole moments and used in diatomics-in-molecules modelling of Krn+ (n = 2-5) photoabsorption spectra at both zero and non-zero temperatures. Several models of intra-cluster interactions in Krn+ are used. In addition to a standard diatomics-in-molecules model, the spin-orbit coupling is taken into account through a semiempirical treatment and the most relevant three-body forces are represented by induced dipole --induced dipole polarization interactions. The transition dipole moments are calculated for n > 3 within the point-charge approximation with inclusion of the polarization effects. The results are compared with available experimental data. A reasonable agreement is found. (en)
Title
  • Modelling of Krn+ Clusters. II. Photoabsorption Spectra of Small Clusters (n=2 - 5)
  • Modelování klastrů Krn+. II. Fotoabsorpční spektra malých klastrů (n=2-5) (cs)
  • Modelling of Krn+ Clusters. II. Photoabsorption Spectra of Small Clusters (n=2 - 5) (en)
skos:prefLabel
  • Modelling of Krn+ Clusters. II. Photoabsorption Spectra of Small Clusters (n=2 - 5)
  • Modelování klastrů Krn+. II. Fotoabsorpční spektra malých klastrů (n=2-5) (cs)
  • Modelling of Krn+ Clusters. II. Photoabsorption Spectra of Small Clusters (n=2 - 5) (en)
skos:notation
  • RIV/61388955:_____/04:00101019!RIV/2005/AV0/A54005/N
http://linked.open.../vavai/riv/strany
  • 155;166
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA203/02/1204), Z(AV0Z4040901)
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
  • 574042
http://linked.open...ai/riv/idVysledku
  • RIV/61388955:_____/04:00101019
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • krypton; rare gases; cluster ions (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [3CE171E3D780]
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
  • 298
http://linked.open...iv/tvurceVysledku
  • Paidarová, Ivana
  • Kalus, R.
  • Gadea, F. X.
  • Hrivňák, D.
http://linked.open...n/vavai/riv/zamer
issn
  • 0301-0104
number of pages
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