Collect. Czech. Chem. Commun. 2011, 76, 669-682
Published online 2011-05-03 23:50:16

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

Ota Bludskýa, Petr Nachtigallb and Vladimír Špirkoa,*

a Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i, Center for Biomolecules and Complex Molecular Systems, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic
b Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030, 128 40 Prague 2, Czech Republic


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.

Keywords: Adsorption of CO2; Vibrational dynamics; DFT calculations; Adiabatic separation; Ab initio calculations; Adsorption; Vibrational spectroscopy.

References: 38 live references.