Ab initio molecular orbital studies of the vibrational spectra of some van der Waals complexes. Part 2. Complexes of ozone with carbon dioxide, carbonyl sulphide and carbon disulphide

摘要

Molecular complexes of sulphur dioxide with carbon dioxide, carbonyl sulphide and carbon disulphide have been observed and characterized in the gas phase, and have recently been reported in the literature. As part of a study of the properties of a variety of weakly bound complexes containing these three linear triatomic species as electron acceptors, we have now investigated the ozone complexes analogous to these sulphur dioxide adducts. We have determined the equilibrium structures, the interaction energies, corrected for basis set superposition error, and the vibrational spectra. The wavenumber shifts on complexation have been calculated, and the results are predicted to be useful in interpreting the matrix isolation infrared spectra of these complexes, which will be the subject of a separate study. (C) 2003 Elsevier Science B.V. All rights reserved. [References: 22]