Publication at Faculty of Science, Central Library of Charles University |
2011
Abstract
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.