Chemical Physics Letters. - : Elsevier
- ISSN 0009-2614
Roč. 360, 5/6 (2002), s. 565-572
Poč.str.
8 s.
Jazyk dok.
eng - angličtina
Země vyd.
NL - Nizozemsko
Klíč. slova
interaction energy ; van der Waals complex ; stable structure
Vědní obor RIV
CF - Fyzikální chemie a teoretická chemie
CEP
GA203/00/0600 GA ČR - Grantová agentura ČR
CEZ
AV0Z4040901 - UFCH-W
Anotace
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.
