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  • The effect of the rare-gas matrices on the vibrational spectra of solvated molecular ions was investigated. An approach based on the full-dimensional coupled-clusters description of the gas phase ion augmented with the Monte Carlo averaging of frequency shift due to the interaction with the matrix is presented. The remaining small discrepancy between theory and experiment is due to error in harmonic frequency calculations of the gas phase Cu+ CO ion at the coupled-clusters level of theory.
  • The effect of the rare-gas matrices on the vibrational spectra of solvated molecular ions was investigated. An approach based on the full-dimensional coupled-clusters description of the gas phase ion augmented with the Monte Carlo averaging of frequency shift due to the interaction with the matrix is presented. The remaining small discrepancy between theory and experiment is due to error in harmonic frequency calculations of the gas phase Cu+ CO ion at the coupled-clusters level of theory. (en)
Title
  • Theoretical Investigation of the Effect of the Rare Gas Matrices on the Vibrational Spectra of Solvated Molecular Ions: Cu+CO.
  • Theoretical Investigation of the Effect of the Rare Gas Matrices on the Vibrational Spectra of Solvated Molecular Ions: Cu+CO. (en)
skos:prefLabel
  • Theoretical Investigation of the Effect of the Rare Gas Matrices on the Vibrational Spectra of Solvated Molecular Ions: Cu+CO.
  • Theoretical Investigation of the Effect of the Rare Gas Matrices on the Vibrational Spectra of Solvated Molecular Ions: Cu+CO. (en)
skos:notation
  • RIV/61388955:_____/02:54020160!RIV/2003/AV0/A54003/N
http://linked.open.../vavai/riv/strany
  • 9298;9305
http://linked.open...avai/riv/aktivita
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  • P(LN00A032), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika
  • 20
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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  • 666862
http://linked.open...ai/riv/idVysledku
  • RIV/61388955:_____/02:54020160
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  • vibrational spectra; solvated molecular ions (en)
http://linked.open.../riv/klicoveSlovo
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  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [B776BE808890]
http://linked.open...i/riv/nazevZdroje
  • Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 117
http://linked.open...iv/tvurceVysledku
  • Bludský, Ota
  • Nachtigall, Petr
  • Šilhan, Martin
http://linked.open...n/vavai/riv/zamer
issn
  • 0021-9606
number of pages
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