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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F03%3A54030102%21RIV%2F2004%2FAV0%2FA54004%2FN
rdf:type
skos:Concept n18:Vysledek
dcterms:description
Ground and excited states of the dication CHCl2+ and the corresponding cation CHCl+ were investigated using the CASSCF-AQCC method with moderate ANO basis sets. Both isomers of the dication and cation were investigated: HCCl2+ and HCCl+ (with H bonded to C), and CClH2+ and CClH+ (with H bonded to Cl). The energetics and geometries of stable configurations were characterized and energies of both adiabatic and vertical transitions between the dication and the cation were determined. The data were found essential to interpret correctly experimental results on charge transfer collision of the dication with noble gases and to assess the role of the CClH+ isomer in them. Ground and excited states of the dication CHCl2+ and the corresponding cation CHCl+ were investigated using the CASSCF-AQCC method with moderate ANO basis sets. Both isomers of the dication and cation were investigated: HCCl2+ and HCCl+ (with H bonded to C), and CClH2+ and CClH+ (with H bonded to Cl). The energetics and geometries of stable configurations were characterized and energies of both adiabatic and vertical transitions between the dication and the cation were determined. The data were found essential to interpret correctly experimental results on charge transfer collision of the dication with noble gases and to assess the role of the CClH+ isomer in them.
dcterms:title
A Theoretical Study of the Ground and Excited States of the CHCl2+ Dication and the CHCl+ Cation. A Theoretical Study of the Ground and Excited States of the CHCl2+ Dication and the CHCl+ Cation.
skos:prefLabel
A Theoretical Study of the Ground and Excited States of the CHCl2+ Dication and the CHCl+ Cation. A Theoretical Study of the Ground and Excited States of the CHCl2+ Dication and the CHCl+ Cation.
skos:notation
RIV/61388955:_____/03:54030102!RIV/2004/AV0/A54004/N
n3:strany
497;506
n3:aktivita
n9:P n9:Z
n3:aktivity
P(GA203/00/0632), P(KJB4040302), P(ME 561), Z(AV0Z4040901)
n3:cisloPeriodika
N/A
n3:dodaniDat
n7:2004
n3:domaciTvurceVysledku
n11:1023039 n11:2213117 n11:5943191
n3:druhVysledku
n12:J
n3:duvernostUdaju
n16:S
n3:entitaPredkladatele
n8:predkladatel
n3:idSjednocenehoVysledku
597212
n3:idVysledku
RIV/61388955:_____/03:54030102
n3:jazykVysledku
n4:eng
n3:klicovaSlova
dications; ground and excited states; ionization energy
n3:klicoveSlovo
n10:ground%20and%20excited%20states n10:dications n10:ionization%20energy
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[46047F0CD758]
n3:nazevZdroje
International Journal of Mass Spectrometry
n3:obor
n17:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
3
n3:pocetUcastnikuAkce
0
n3:pocetZahranicnichUcastnikuAkce
0
n3:projekt
n6:KJB4040302 n6:ME%20561 n6:GA203%2F00%2F0632
n3:rokUplatneniVysledku
n7:2003
n3:svazekPeriodika
228
n3:tvurceVysledku
Roithová, Jana Herman, Zdeněk Hrušák, Jan
n3:zamer
n14:AV0Z4040901
s:issn
1387-3806
s:numberOfPages
10