0181854 - UFCH-W 20030301 RIV GB eng J - Článek v odborném periodiku
Fišer, J. - Boublík, T. - Polák, Rudolf
Combining Rule for Interaction Energies of the (CO)2, (N2)2 and CO-N2 Complexes.
Molecular Physics. Roč. 101, 23/24 (2003), s. 3409-3418. ISSN 0026-8976. E-ISSN 1362-3028
Grant CEP: GA ČR GA203/00/0600
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: interaction energies * CO-N2 complexes
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.591, rok: 2003

Combining rule for interaction energies of the (CO)2, (N2)2 and CO-N2 complexes The relation between interaction energies of the most stable structures of the (CO)2, (N2)2 and CO-N2 complexes is investigated 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. A simple combining rule for interaction energies of this triad of clusters is proposed.
Trvalý link: http://hdl.handle.net/11104/0078368