About: A Theoretical Study of the Ground and Excited States of the CHCl2+ Dication and the CHCl+ Cation.

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About: A Theoretical Study of the Ground and Excited States of the CHCl2+ Dication and the CHCl+ Cation. Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
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. (en)
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. (en)
skos:notation	RIV/61388955:_____/03:54030102!RIV/2004/AV0/A54004/N
http://linked.open.../vavai/riv/strany	497;506
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/00/0632), P(KJB4040302), P(ME 561), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika	N/A
http://linked.open...vai/riv/dodaniDat	2004
http://linked.open...aciTvurceVysledku	Hrušák, Jan Herman, Zdeněk Roithová, Jana
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	597212
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/03:54030102
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	dications; ground and excited states; ionization energy (en)
http://linked.open.../riv/klicoveSlovo	ground and excited states ionization energy dications
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[46047F0CD758]
http://linked.open...i/riv/nazevZdroje	International Journal of Mass Spectrometry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Chemistry of ions in the gaseous phase and ion-surface collisions http://linked.opendata.cz/resource/domain/vavai/projekt/ME%20561 Reactions of Molecular Dications HCX++ (X = F, Cl, Br, OH, SH, NH2): Theoretical and Experimental Investigation
http://linked.open...UplatneniVysledku	2003
http://linked.open...v/svazekPeriodika	228
http://linked.open...iv/tvurceVysledku	Herman, Zdeněk Roithová, Jana Hrušák, Jan
http://linked.open...n/vavai/riv/zamer	Objasňování zákonitostí vztahů struktury a vlastností - zejména dynamiky a chemické reaktivity - látek a molekulárních systémů
issn	1387-3806
number of pages	10 (xsd:int)

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