Interpretation of the structure of polyhalogen complexes by the mo‐method

The structure of interhalogen compounds, polyhalide ions, and positive polyhalogen ions is discussed in terms of the LCAO‐MO method. The molecular orbitals were represented by a linear combination of the outerp‐orbitals of the halogen atoms. The Coulomb integrals were considered as a function of the electro‐negativity and the formal charge of the atoms. It is found that application of this method gives a consistent qualitative explanation of the bond angles, atomic configurations, and bond lengths in all polyhalogen complexes.