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Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode
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SYSNO ASEP 0368055 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode Author(s) Bludský, Ota (UOCHB-X) RID, ORCID
Nachtigall, Petr (UOCHB-X)
Špirko, Vladimír (UOCHB-X) ORCIDNumber of authors 3 Source Title Collection of Czechoslovak Chemical Communications. - : Ústav organické chemie a biochemie AV ČR, v. v. i. - ISSN 0010-0765
Roč. 76, č. 6 (2011), s. 669-682Number of pages 14 s. Language eng - English Country CZ - Czech Republic Keywords adsorption of CO2 ; vibrational dynamics ; DFT calculations Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GAP208/11/0436 GA ČR - Czech Science Foundation (CSF) ME10032 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000291434900003 DOI 10.1135/cccc2011028 Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2012
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