ab initio molecular orbital study of the geometry of the interhalogens

Abstract

Ab initio self-consistent field molecular orbital (SCF MO) calculations are used to investigate the geometries of the neutral molecules ClF, ClF₃, and ClF₅ and of the ions ClF⁺ ₂, ClF^– ₂, ClF⁺ ₄, and ClF^– ₄. In general the calculated geometries agree with the experimental values and with those predicted by the valence shell electron pair repulsion model. The potential energy curves are found to correlate well with Walsh type diagrams of the computed orbital energies.