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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

  • DOI - Digital Object Identifier

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

  • Czech description

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

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

  • 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

  • EID of the result in the Scopus database