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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode (en)
skos:prefLabel	Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode (en)
skos:notation	RIV/61388963:_____/11:00368055!RIV12-AV0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GAP208/11/0436), P(LC512), P(ME10032), Z(AV0Z40550506), Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika	6
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Nachtigall, Petr Bludský, Ota Špirko, Vladimír
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	238358
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/11:00368055
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	adsorption of CO2; vibrational dynamics; DFT calculations (en)
http://linked.open.../riv/klicoveSlovo	adsorption of CO2 vibrational dynamics DFT calculations
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[3D2D1CA6085B]
http://linked.open...i/riv/nazevZdroje	Collection of Czechoslovak Chemical Communications
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Physisorption of hydrogen and greenhouse gases in porous materials: theoretical and experimental investigation Vibrational non-harmonicity and quantum effects in molecular dynamics. Constructing pair-potentials using the homotopic shape deformation (morphing).
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	76
http://linked.open...iv/tvurceVysledku	Bludský, Ota Nachtigall, Petr Špirko, Vladimír
http://linked.open...ain/vavai/riv/wos	000291434900003
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Nové molekulární systémy pro pokročilé aplikace prospěšné pro zdraví a šetrné k životnímu prostředí
issn	0010-0765
number of pages	14 (xsd:int)
http://bibframe.org/vocab/doi	10.1135/cccc2011028

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