Collect. Czech. Chem. Commun. 2004, 69, 177-188

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

Jiří Fišera,*, Tomáš Boublíka and Rudolf Polákb

a Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Hlavova 2030, 128 40 Prague 2, Czech Republic
b J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejškova 3, 182 23 Prague 8, Czech Republic


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.

Keywords: Van der Waals complexes; Interaction energy; (CO2)2, N2-CO2 and CO-CO2 complexes; Potential energy surfaces; CCSD(T); Ab initio calculations.

References: 40 live references.