Počet záznamů: 1

Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode

  1. 1.
    0368055 - UOCHB-X 2012 RIV CZ eng J - Článek v odborném periodiku
    Bludský, Ota - Nachtigall, Petr - Špirko, Vladimír
    Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode.
    Collection of Czechoslovak Chemical Communications. Roč. 76, č. 6 (2011), s. 669-682 ISSN 0010-0765
    Grant CEP: GA MŠk LC512; GA ČR GAP208/11/0436; GA MŠk(CZ) ME10032
    Grant ostatní: GA MŠk(CZ) KONTAKT-II(LH)-CH022
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: adsorption of CO2 * vibrational dynamics * DFT calculations
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 1.283, rok: 2011

    Separability of the CO2 asymmetric stretching mode is probed theoretically by performing highly accurate vibrational calculations on the CO2 and K+CO2 model systems. The proposed approach is applied to a model case of the vibrational dynamics of the CO2 molecule adsorbed in K-FER zeolite. The CCSD(T) level is fully adequate for quantitative decription of the CO2 vibrational dynamics, and all important effects on the vibrational dynamics of CO2 adsorption complexes can be estimated rather accurately (within 5 cm–1) at the DFT level of theory.
    Trvalý link: http://hdl.handle.net/11104/0202524