Počet záznamů: 1

Statistical properties of the energies and electric dipole moments of the bound vibrational states of the system HCO+/COH+

  1. 1.
    0351554 - UOCHB-X 2011 RIV NL eng J - Článek v odborném periodiku
    Kraemer, W. P. - Špirko, Vladimír
    Statistical properties of the energies and electric dipole moments of the bound vibrational states of the system HCO+/COH+.
    Chemical Physics. Roč. 373, č. 3 (2010), s. 170-180 ISSN 0301-0104
    Grant CEP: GA AV ČR IAA400550511; GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: potential energy and electric dipole * density of states and nearest-neighbor level * spacing distributions
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.017, rok: 2010

    From the ab initio calculated three-dimensional adiabatic double-minimum potential energy surface of the HCO+/COH+ system and the corresponding dipole moment surface the energies of all bound vibrational states and their effective dipole moments are determined applying the Suttcliffe–Tennyson Hamiltonian for triatomic molecules. The energy and dipole data are analysed in terms of statistical methods such as the density of states approach and the nearest-neighbor level spacing distribution (NNSD). Special effort is put into investigating the effect of the tunnelling motion across the isomerization barrier on the NNSD representations.
    Trvalý link: http://hdl.handle.net/11104/0191284