Ab initio molecular orbital studies of the vibrational spectra of some van der Waals complexes. Part 1. Complexes of molecular nitrogen with carbon dioxide, nitrous oxide, carbonyl sulphide and carbon disulphide

Abstract

The structures, interaction energies and vibrational spectra of four weak van der Waals complexes containing molecular nitrogen, as electron donor, and the linear triatomic molecules carbon dioxide, nitrous oxide, carbonyl sulphide and carbon disulphide, as electron acceptors, have been determined by carrying out a series of ab initio molecular orbital calculations using the Gaussian 98 computer program. The calculations were performed at the second order level of Møller-Plesset perturbation theory, employing the 6-311+G(d) basis set. The results have been interpreted by correlation with some molecular properties of the electron acceptors. The predicted spectra will be used as aids in the interpretation of the matrix isolation infrared spectra of the complexes determined experimentally.