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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F07%3A00081641%21RIV07-AV0-61388963
rdf:type
n3:Vysledek skos:Concept
dcterms:description
Stabilisation energies of stacked structures of C6H6...C6X6 (X = F, Cl, Br, I, CN) complexes were determined at the CCSD(T) complete basis set limit level. They are considerably larger than those calculated previously. Pseudopotential based calculations show, that due to relativistic effects hexaiodobenzene is less stable than hexabromobenzene. The SAPT decomposition of interaction energy into its components shows, that dispersion is the main stabilizing contribution. Metodami MP2 a CCSD(T) byly vypočteny limity stabilizační energie v úplné bázi pro komplexy C6H6...C6X6 (X = F, Cl, Br, I, CN). Ty jsou daleko větší, než dosud publikované vypočtené hodnoty. Výpočty s pseudopotenciály ukazují, že díky relativistickým efektům je stabilizační energie hexaiodobenzenu menší, než u hexabromobenzenu. Byla provedena též dekompozice interakční energie na jednotlivé složky metodou SAPT. Hlavním příspěvkem ke stabilizaci komplexů je podle SAPT výpočtu disperzní energie. Stabilisation energies of stacked structures of C6H6...C6X6 (X = F, Cl, Br, I, CN) complexes were determined at the CCSD(T) complete basis set limit level. They are considerably larger than those calculated previously. Pseudopotential based calculations show, that due to relativistic effects hexaiodobenzene is less stable than hexabromobenzene. The SAPT decomposition of interaction energy into its components shows, that dispersion is the main stabilizing contribution.
dcterms:title
Stabilizační energie komplexů C6H6...C6X6 (X = F, Cl, Br, I, CN): výpočty s úplnou bázovou limitou na úrovních MP2 a CCSD(T) Stabilisation energy of C6H6 ... C6X6 (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels Stabilisation energy of C6H6 ... C6X6 (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels
skos:prefLabel
Stabilizační energie komplexů C6H6...C6X6 (X = F, Cl, Br, I, CN): výpočty s úplnou bázovou limitou na úrovních MP2 a CCSD(T) Stabilisation energy of C6H6 ... C6X6 (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels Stabilisation energy of C6H6 ... C6X6 (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels
skos:notation
RIV/61388963:_____/07:00081641!RIV07-AV0-61388963
n6:strany
755;760
n6:aktivita
n16:P n16:Z
n6:aktivity
P(GA203/05/0009), P(LC512), Z(AV0Z40550506), Z(MSM6198959216)
n6:cisloPeriodika
6
n6:dodaniDat
n9:2007
n6:domaciTvurceVysledku
n15:2471760 n15:2932016
n6:druhVysledku
n12:J
n6:duvernostUdaju
n18:S
n6:entitaPredkladatele
n13:predkladatel
n6:idSjednocenehoVysledku
451986
n6:idVysledku
RIV/61388963:_____/07:00081641
n6:jazykVysledku
n11:eng
n6:klicovaSlova
dispersion interaction; benzene dimer; interaction energy decomposition
n6:klicoveSlovo
n10:interaction%20energy%20decomposition n10:dispersion%20interaction n10:benzene%20dimer
n6:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n6:kontrolniKodProRIV
[7B7081EF012B]
n6:nazevZdroje
Physical Chemistry Chemical Physics
n6:obor
n17:CF
n6:pocetDomacichTvurcuVysledku
2
n6:pocetTvurcuVysledku
3
n6:projekt
n7:GA203%2F05%2F0009 n7:LC512
n6:rokUplatneniVysledku
n9:2007
n6:svazekPeriodika
9
n6:tvurceVysledku
Jurečka, P. Hobza, Pavel Pluháčková, Kristýna
n6:zamer
n8:AV0Z40550506 n8:MSM6198959216
s:issn
1463-9076
s:numberOfPages
6