AB INITIO CALCULATIONS OF THE $CO_{2}-N_{2}O$ VAN DER WAALS COMPLEX

Author Institution: Department of Chemistry, University of Southern CaliforniaAb initio calculations for $CO_{2}-N_{2}O$ equilibrium structures have been done on SCFHF, MP2, and MP4 levels with a 6-311$g^{*}$ basis set. The planar slipped parallel geometry with $N_{2}O$ oxygen atom close to $CO_{2}$ fragment was found to be the most stable one. The molecular parameters, spectroscopic constants, and stabilization energies were compared to the corresponding data on the ($CO_{2})_{2}$ and ($N_{2}O)_{2}$ van der Waals dimers as well as to the experimental results obtained in the laboratory by high resolution IR spectroscopy in a supersonic expansion. The other features of intermolecular potential for the $CO_{2}-N_{2}O$ system will be also discussed