An ab initio Study of the CO-N2 Complex

0181452 - UFCH-W 20020120 RIV NL eng J - Článek v odborném periodiku
Fišer, J. - Polák, Rudolf
An ab initio Study of the CO-N2 Complex.
Chemical Physics Letters. Roč. 360, 5/6 (2002), s. 565-572. ISSN 0009-2614. E-ISSN 1873-4448
Grant CEP: GA ČR GA203/00/0600
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: interaction energy * van der Waals complex * stable structure
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.526, rok: 2002

The interaction energy and van der Waals intermolecule bond length of several structures of the CO-N-2 complex are calculated by the supermolecule CCSD(T) and MP4 methods using aug-cc-pVXZ (X = D,T,Q) basis sets extended by a set of midbond functions centered in the middle of the vdW bond. The most stable structures are found to be two distorted T-shaped configurations with the N atom pointing towards the C-O bond. This conclusion is compatible with the results of high-resolution infrared, microwave and millimeter studies.
Trvalý link: http://hdl.handle.net/11104/0001892