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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F02%3A54020173%21RIV%2F2003%2FAV0%2FA54003%2FN
rdf:type
skos:Concept n11:Vysledek
dcterms:description
Correlated ab initio calculations are compared with experimental data from time-resolved rotational spectroscopy for the rotational constants of the phenol dimer. This system poses a challenge to theory since both hydrogen bonding and dispersion interaction are determining its unique geometry. Excellent agreement is obtained at the RI-MP2/TZVPP level of theory, demonstrating that higher order polarization functions are necessary for an accurate structural description. The computed intermolecular frequencies, stabilization energy and enthalpy are also reported. Correlated ab initio calculations are compared with experimental data from time-resolved rotational spectroscopy for the rotational constants of the phenol dimer. This system poses a challenge to theory since both hydrogen bonding and dispersion interaction are determining its unique geometry. Excellent agreement is obtained at the RI-MP2/TZVPP level of theory, demonstrating that higher order polarization functions are necessary for an accurate structural description. The computed intermolecular frequencies, stabilization energy and enthalpy are also reported.
dcterms:title
Structure and Binding Energy of the Phenol Dimer: Correlated ab initio Calculations Compared with Results from Rotational Coherence Spectroscopy. Structure and Binding Energy of the Phenol Dimer: Correlated ab initio Calculations Compared with Results from Rotational Coherence Spectroscopy.
skos:prefLabel
Structure and Binding Energy of the Phenol Dimer: Correlated ab initio Calculations Compared with Results from Rotational Coherence Spectroscopy. Structure and Binding Energy of the Phenol Dimer: Correlated ab initio Calculations Compared with Results from Rotational Coherence Spectroscopy.
skos:notation
RIV/61388955:_____/02:54020173!RIV/2003/AV0/A54003/N
n3:strany
331;339
n3:aktivita
n4:P n4:Z
n3:aktivity
P(IAA4040904), Z(AV0Z4040901)
n3:cisloPeriodika
N/A
n3:dodaniDat
n12:2003
n3:domaciTvurceVysledku
n18:2932016
n3:druhVysledku
n15:J
n3:duvernostUdaju
n13:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
665443
n3:idVysledku
RIV/61388955:_____/02:54020173
n3:jazykVysledku
n7:eng
n3:klicovaSlova
MP2; DNA-base pairs; vibrations
n3:klicoveSlovo
n6:vibrations n6:DNA-base%20pairs n6:MP2
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[A93EC5FA0FC7]
n3:nazevZdroje
Chemical Physics
n3:obor
n16:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
4
n3:pocetUcastnikuAkce
0
n3:pocetZahranicnichUcastnikuAkce
0
n3:projekt
n14:IAA4040904
n3:rokUplatneniVysledku
n12:2002
n3:svazekPeriodika
283
n3:tvurceVysledku
Riehn, CH. Hobza, Pavel Brutschy, B. Weichert, A.
n3:zamer
n10:AV0Z4040901
s:issn
0301-0104
s:numberOfPages
9