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Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode
- 1.0368055 - ÚOCHB 2012 RIV CZ eng J - Journal Article
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
R&D Projects: GA MŠMT LC512; GA ČR GAP208/11/0436; GA MŠMT(CZ) ME10032
Grant - others:GA MŠk(CZ) KONTAKT-II(LH)-CH022
Institutional research plan: CEZ:AV0Z40550506
Keywords : adsorption of CO2 * vibrational dynamics * DFT calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.283, year: 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.
Permanent Link: http://hdl.handle.net/11104/0202524
Number of the records: 1