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Vibrational Energies of LiH2+ and LiD2+in the A1sigma+ Electronic State

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00368059" target="_blank" >RIV/61388963:_____/11:00368059 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1021/jp204943e" target="_blank" >http://dx.doi.org/10.1021/jp204943e</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1021/jp204943e" target="_blank" >10.1021/jp204943e</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Vibrational Energies of LiH2+ and LiD2+in the A1sigma+ Electronic State

  • Original language description

    In connection with the recent study of the ground electronic state of the LiH2+ molecular ion (Kraemer, W. P.; Spirko, V. Chem. Phys. 2006, 330, 190), the adiabatic threedimensional double-minimum potential enery surface of the first excited electronic state was evaluated, including its two lowest atom-diatom dissociation channels as well as the threeatom complete fragmentation asymptote. Applying the Sutcliffe-Tennyson Hamiltonian for triatomic molecules, the levels of all bound vibrational states andthe levels of the states localized in the two energy minimum regions were separately determined. The validity of statistical methods such as the density of states approach and the nearest-neighbor level spacing distribution (NNSD) was tested for the light LiH2+ ion. Special effort was put into investigating possible effects of a tunnelling motion across the proton-transfer barrier on the vibrational level pattern using the NNSD approach.

  • 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

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2011

  • 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

    115

  • Issue of the periodical within the volume

    41

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    8

  • Pages from-to

    11313-11320

  • UT code for WoS article

    000295700600022

  • EID of the result in the Scopus database