Transferable scaling factors for vibrational force fields of halogenated molecules based on energy-consistent pseudopotentials

Within the framework of the scaled quantum mechanical procedure (SQM), transferable scaling factors (TSF) have been determined for a set of natural internal coordinates involving bromine and iodine atoms. Thereby, energy-consistent relativistic pseudopotentials adjusted to multiconfiguration Dirac-Hartree-Fock atomic reference data were used for simulating the Br7+ and I7+ cores, and a density -funct ional (DFT) treatment was applied to the valence-electron system. The TSFs were used to compute the vibrational spectra of dibromofuroxan and diiodofuroxan. Excellent agreement with available experimental data has been achieved.