Variational cellular method for polyatomic molecules: SF6

✍ Scribed by Dina L. Kinoshita; Luiz G. Ferreira; Manoel L. De Siqueira

• Book ID: 104581511
• Publisher: John Wiley and Sons
• Year: 1985
• Tongue: English
• Weight: 770 KB
• Volume: 28
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560280107

✦ Synopsis

Abstract

This is the third paper on the cellular method for polyatomic systems. We show how to deal with nonspherical Coulomb potentials. We also show how to modify the variational expression for the energy eigenvalues so as to obtain a faster convergence in the angular momentum series for the wavefunctions. We apply both techniques to the self‐consistent calculation of SF~6~. Contrary to what we obtained in CH~4~ and SiH~4~, the cellular method cannot yield the correct equilibrium interatomic distance in the present case. The calculated ionization potentials are in the correct order but are all shifted by 2–3 eV. This shift is attributed to the wrong expression for exchange correlation.