Intermolecular Interactions in the (CO2)2, N2-CO2 and CO-CO2 Complexes

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2004 English Publisher:Institute of Organic Chemistry & BiochemistryJournal:Collection of Czechoslovak Chemical Communications, volume 69, pages 177-188 (issn: 0010-0765, eissn: 1212-6950,

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Authors: Jiří Fišer; Tomáš Boublík; Rudolf Polák;

doi: 10.1135/cccc20040177

Intermolecular Interactions in the (CO2)2, N2-CO2 and CO-CO2 Complexes

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Abstract

Interaction energies of the most stable structures of the title complexes are calculated using the supermolecule CCSD(T) and MP4 methods and aug-cc-pVXZ (X = D, T, Q) basis sets extended by a set of midbond functions centered in the middle of the intermolecular bond. Geometrical parameters for these structures are in very good agreement with experimental data.

Related Organizations

Czech Academy of Sciences
Czech Republic
Charles University
Czech Republic

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