About: An ab initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data.

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: An ab initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data. 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)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Reaction pathways leading to products of the reactions in the system [CHCl]2+ + D2 (CHCl+, CCl+, CHDCl+, HD2+, D2+, as observed experimentally) were studied by the CCSD(T)/cc-pVTZ method. Energies of located stationary points on the potential energy hypersurface were refined by the G2 method. Both isomers of the reactant dication CHCl2+, HCCl2+ (with H bonded to C) and CClH2+ (with H bonded to Cl) were taken into consideration. The calculated reaction pathways were of importance in the interpretation of experimental beam scattering data. Heats of formation of the reactant dications HCCl2+ and CClH2+ and of all relevant products ions (CCl+, HCCl+, CClH+, H2CCl+, HCClH+) were calculated. Reaction pathways leading to products of the reactions in the system [CHCl]2+ + D2 (CHCl+, CCl+, CHDCl+, HD2+, D2+, as observed experimentally) were studied by the CCSD(T)/cc-pVTZ method. Energies of located stationary points on the potential energy hypersurface were refined by the G2 method. Both isomers of the reactant dication CHCl2+, HCCl2+ (with H bonded to C) and CClH2+ (with H bonded to Cl) were taken into consideration. The calculated reaction pathways were of importance in the interpretation of experimental beam scattering data. Heats of formation of the reactant dications HCCl2+ and CClH2+ and of all relevant products ions (CCl+, HCCl+, CClH+, H2CCl+, HCClH+) were calculated. (en)
Title	An ab initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data. An ab initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data. (en)
skos:prefLabel	An ab initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data. An ab initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data. (en)
skos:notation	RIV/61388955:_____/03:54030161!RIV/2004/AV0/A54004/N
http://linked.open.../vavai/riv/strany	7355;7363
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/00/0632), P(KJB4040302), 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	597920
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/03:54030161
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ab initio study; reaction CHCl2+ + H2; experimental data (en)
http://linked.open.../riv/klicoveSlovo	experimental data reaction CHCl2+ + H2 ab initio study
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[AF1E8E0CAD56]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry. A
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 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	107
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	1089-5639
number of pages	9 (xsd:int)

Faceted Search & Find service v1.16.118 as of Jun 21 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 58 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software