Ab initio Molecular Orbital Studies of the Vibrational Spectra of some van der Waals Complexes. Part 4. Complexes of Sulphur Dioxide with Carbon Dioxide, Carbonyl Sulphide, Carbon Disulphide and Nitrous Oxide

Abstract

The binary complexes formed between sulphur dioxide, as electron donor, and the series carbon dioxide, carbonyl sulphide and carbon disulphide, as electron acceptors, have been studied by means of ab initio molecular orbital theory. The optimized structures, the interaction energies and the vibrational spectra have been determined, and the effect of successive substitution of sulphur for oxygen atoms in the electron acceptor molecules has been established. Nitrous oxide, which is isoelectronic with carbon dioxide, has also been included among the electron acceptors, but the properties of the complex formed between sulphur dioxide and nitrous oxide are substantially different from those of the other three complexes.

Keywords: Ab initio calculations, molecular complexes, sulphur dioxide, carbon dioxide, carbonyl sulphide, carbon disulphide, nitrous oxide, molecular structures, interaction energies, vibrational spectra

PDF and Supplementry file attached