A systematic ab initio study of the group V trihalides MX3 and pentahalides MX5 (M = PBi, X = FI)

Abstract

AbstractAb initio calculations using effective core potentials and polarized split‐valence basis sets are reported for the title compounds. The calculated geometries, vibrational frequencies, infrared intensities, harmonic force fields, dipole moments, relative energies, and barriers to pseudorotation are compared with the available experimental data for the known molecules. Predictions are made for those pentahalides that are still unknown. Trends in the calculated properties are identified and discussed.