An ab initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54030161" target="_blank" >RIV/61388955:_____/03:54030161 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
An ab initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 and Comparison with Experimental Data.
Original language 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 ofexperimental 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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2003
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry. A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
107
Issue of the periodical within the volume
N/A
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
7355-7363
UT code for WoS article
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EID of the result in the Scopus database
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