A small gaussian basis set for non-empirical all-electron SCF calculations on iodine compounds

A small gaussian lobe basis is given for MO SCF calculations on iodine compounds within reasonable computing times. The reliability of the calculations is tested by a comparison of the calculated with the experimental X-ray fluorescence spectrum of iodine. The agreement of both, as well as the correspondence of calculated and experimental physical properties of diatomic compounds, indicate the basis to be suitable for a quantum chemical treatment of larger molecules containing this element.