Počet záznamů: 1

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

  1. 1.
    0368059 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
    Kraemer, W. P. - Špirko, Vladimír
    Vibrational Energies of LiH2+ and LiD2+in the A1sigma+ Electronic State.
    Journal of Physical Chemistry A. Roč. 115, č. 41 (2011), s. 11313-11320 ISSN 1089-5639
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: LiH2+ molecular ion * density of states * nearest-neighbor level spacing distribution
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.946, rok: 2011

    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 and the 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.
    Trvalý link: http://hdl.handle.net/11104/0006697