CNDO calculation of intermolecular V-T and V-V potentials. The CO2-N2 system

✍ Scribed by N.M. Witriol; J.D. Stettler; J.R. Sabin; S.B. Trickey

• Publisher: Elsevier Science
• Year: 1974
• Tongue: English
• Weight: 427 KB
• Volume: 27
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(74)80300-3

✦ Synopsis

V-T and V-V intermolecular potentials have been calculated in the CNDO approximation for the CO2 (asymmetric mode)-& system. Our procedure is to compute the COz-N2 intermolecular potential for a variety of intermolecular separations, orientations, and normal mode displacements. For each intermolecular displacement and orientation, the elastic. V-T, and V-V intermolecular potentials are obtained by fitting a second-order polynomial espansion, in the norma mode dispIacement of both molecules, to the total intermolecular energy. Two specific orientations are considered: collinear and N2 perpendicular to CO2. The elastic potential is much too deep. The inelastic potentials are highly orientation dependent and different for each specific V-T or V-V process.