Self-consistent charge and configuration molecular orbital calculations on PF3

We present the results of a self-consistent charge and configuration molecular orbital (SCCC-MO) calculation undertaken for the PF3 molecule using a basis set of 3s, 3p, and 3d phosphorus and the fluorine 2s and 2p atomic orbitals. The positions of the predicted occupied MO energies agree well with the observed vertical ionization potentials for PF3. The predicted charge distribution and dipole moment are also in fair agreement with experimental observations. It is shown that the predicted orbital energy scheme can lead to a plausible explanation of the observed absorption spectrum. In addition the predicted virtual orbitals agree well with other chemical and spectroscopic evidence available for PF3.