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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F11%3A10098744" target="_blank" >RIV/00216208:11310/11:10098744 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/11:00368055
Result on the web
<a href="http://dx.doi.org/10.1135/cccc2011028" target="_blank" >http://dx.doi.org/10.1135/cccc2011028</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1135/cccc2011028" target="_blank" >10.1135/cccc2011028</a>

Result language
angličtina
Original language name
Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode
Original language description
Separability of the CO(2) asymmetric stretching mode is probed theoretically by performing highly accurate vibrational calculations on the CO(2) and K(+)CO(2) model systems. The proposed approach is applied to a model case of the vibrational dynamics ofthe CO(2) molecule adsorbed in K-FER zeolite. The CCSD(T) level is fully adequate for quantitative decription of the CO(2) vibrational dynamics, and all important effects on the vibrational dynamics of CO(2) adsorption complexes can be estimated rather accurately (within 5 cm(-1)) at the DFT level of theory.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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