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

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54030102" target="_blank" >RIV/61388955:_____/03:54030102 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

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

  • Original language 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 toC), 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.

  • 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

    International Journal of Mass Spectrometry

  • ISSN

    1387-3806

  • e-ISSN

  • Volume of the periodical

    228

  • Issue of the periodical within the volume

    N/A

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    10

  • Pages from-to

    497-506

  • UT code for WoS article

  • EID of the result in the Scopus database