The Electronic Structure of the Octa-Sulphur Molecule: An ab Initio Configuration Interaction Study

An ab initio SCF calculation of better than double zeta qualitv (192 basic functions) acted as a starting point for a configuration interaction (CI) study. The final CI with 3408 configurations showed that the 3d orbital density was reduced further than the initial value ofO.le; the SCF configuration was dominant, but an element of in out correlation occurred, with incorporation of the orbital 1 a2 in replacement for 1 bj being notable in many configurations.