AB-INITIO CALCULATIONS OF THE STRUCTURAL, ENERGETIC AND VIBRATIONAL PROPERTIES OF SOME HYDROGEN-BONDED AND VAN-DER-WAALS DIMERS .1. CARBON-DIOXIDE AND NITROUS-OXIDE

The structures of two dimers of carbon dioxide, and four dimers of nit rous oxide, have been optimized by means of a series of ab initio calc ulations. The dimerization energies of each species have been computed , and corrected for basis set superposition error by the full counterp oise technique. The vibrational spectra have been predicted, and discu ssed in the light of previous ab initio calculations and gas-phase inf rared spectra reported for these species. The computed spectra are use d to predict the appearances of the spectra of the carbon dioxide and nitrous oxide systems expected to be observed in cryogenic matrices.