Density Functional Calculations on Homonuclear Polysulfur Ring Molecules, S₅-S₁₆

Abstract

The density functional method, B3PW91, using the 6–311+G(3df) basis function set from the Gaussian 98 collection of programs, was used to successfully reproduce the experimental structure parameters of polysulfur ring molecules, S₆ – S₁₄. Structural predictions of S₅, S₁₅, and S₁₆ are also given. The relative electronic energies are also compared.

Keywords::

• Elemental Sulfur
• Molecular Rings
• Density Functional Theory