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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F02%3A54020160%21RIV%2F2003%2FAV0%2FA54003%2FN
rdf:type
skos:Concept n13:Vysledek
dcterms:description
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.
dcterms: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.
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.
skos:notation
RIV/61388955:_____/02:54020160!RIV/2003/AV0/A54003/N
n3:strany
9298;9305
n3:aktivita
n6:Z n6:P
n3:aktivity
P(LN00A032), Z(AV0Z4040901)
n3:cisloPeriodika
20
n3:dodaniDat
n8:2003
n3:domaciTvurceVysledku
n15:7734700 n15:1747681 n15:8602077
n3:druhVysledku
n17:J
n3:duvernostUdaju
n18:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
666862
n3:idVysledku
RIV/61388955:_____/02:54020160
n3:jazykVysledku
n9:eng
n3:klicovaSlova
vibrational spectra; solvated molecular ions
n3:klicoveSlovo
n10:vibrational%20spectra n10:solvated%20molecular%20ions
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[B776BE808890]
n3:nazevZdroje
Journal of Chemical Physics
n3:obor
n12:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
3
n3:pocetUcastnikuAkce
0
n3:pocetZahranicnichUcastnikuAkce
0
n3:projekt
n14:LN00A032
n3:rokUplatneniVysledku
n8:2002
n3:svazekPeriodika
117
n3:tvurceVysledku
Nachtigall, Petr Šilhan, Martin Bludský, Ota
n3:zamer
n11:AV0Z4040901
s:issn
0021-9606
s:numberOfPages
8