期刊
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
卷 69, 期 1, 页码 177-188出版社
INST ORGANIC CHEM AND BIOCHEM
DOI: 10.1135/cccc20040177
关键词
van der Waals complexes; interaction energy; (CO2)(2), N-2-CO2 and CO-CO2 complexes; potential energy surfaces; CCSD(T); ab initio calculations
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.
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