Interaction of methane molecules

✍ Scribed by W. Kołos; G. Ranghino; E. Clementi; O. Novaro

• Book ID: 104579796
• Publisher: John Wiley and Sons
• Year: 1980
• Tongue: English
• Weight: 930 KB
• Volume: 17
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560170305

✦ Synopsis

Abstract

Potential‐energy curves for CH~4~·CH~4~ have been calculated using the SCF LCAO MO method. Six different mutual orientations of the molecules have been considered and several basis sets have been employed. An analytical potential has been fitted to the computed energy values and used in a Monte Carlo calculation to yield a spherically averaged CH~4~·CH~4~ potential. The potential, if corrected for dispersion interaction, agrees fairly well with that derived from thermophysical data. At short distances it disagrees with the potentials derived from scattering experiments which, however, are also incompatible with the experimental potential for large distances.