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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F01%3A54010160%21RIV%2F2003%2FAV0%2FA54003%2FN
rdf:type
skos:Concept n7:Vysledek
dcterms:description
The Cl-HCl radical complex is investigated by a combination of accurate ab initio quantum chemical methods for the evaluation of the three lowest electronic potential energy surfaces and nonadiabatic couplings between them, and quantum evaluation of vibronic states using wave function propagation in imaginary time within a close coupling scheme. The sensitivity of the vibronic energies on the quality of the potential surfaces is clearly demonstrated. The Cl-HCl radical complex is investigated by a combination of accurate ab initio quantum chemical methods for the evaluation of the three lowest electronic potential energy surfaces and nonadiabatic couplings between them, and quantum evaluation of vibronic states using wave function propagation in imaginary time within a close coupling scheme. The sensitivity of the vibronic energies on the quality of the potential surfaces is clearly demonstrated.
dcterms:title
Nonadiabatic Interactions between the Ground and Low-lying Excited Electronic States: Vibronic States of the Cl-HCl Complex. Nonadiabatic Interactions between the Ground and Low-lying Excited Electronic States: Vibronic States of the Cl-HCl Complex.
skos:prefLabel
Nonadiabatic Interactions between the Ground and Low-lying Excited Electronic States: Vibronic States of the Cl-HCl Complex. Nonadiabatic Interactions between the Ground and Low-lying Excited Electronic States: Vibronic States of the Cl-HCl Complex.
skos:notation
RIV/61388955:_____/01:54010160!RIV/2003/AV0/A54003/N
n4:strany
5974;5983
n4:aktivita
n5:P n5:Z
n4:aktivity
P(LN00A032), Z(AV0Z4040901)
n4:cisloPeriodika
13
n4:dodaniDat
n10:2003
n4:domaciTvurceVysledku
n8:2793911 n8:4619242 n8:1747681 n8:9831339
n4:druhVysledku
n17:J
n4:duvernostUdaju
n9:S
n4:entitaPredkladatele
n13:predkladatel
n4:idSjednocenehoVysledku
688919
n4:idVysledku
RIV/61388955:_____/01:54010160
n4:jazykVysledku
n14:eng
n4:klicovaSlova
potential energy surface; - vibronic states; - wave function propagation
n4:klicoveSlovo
n6:-%20vibronic%20states n6:-%20wave%20function%20propagation n6:potential%20energy%20surface
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[12EFC7858876]
n4:nazevZdroje
Journal of Chemical Physics
n4:obor
n15:CF
n4:pocetDomacichTvurcuVysledku
4
n4:pocetTvurcuVysledku
4
n4:pocetUcastnikuAkce
0
n4:pocetZahranicnichUcastnikuAkce
0
n4:projekt
n11:LN00A032
n4:rokUplatneniVysledku
n10:2001
n4:svazekPeriodika
115
n4:tvurceVysledku
Jungwirth, Pavel Nachtigall, Petr Nachtigallová, Dana Ždánská, Petra
n4:zamer
n18:AV0Z4040901
s:issn
0021-9606
s:numberOfPages
10