Ab initio SCF-MO calculations of the electronic structures of PH3, PF3 and PMe3

Abstract

Ab initio SCF-MO calculations of the electronic structures of PH₃, PF₃ and PMe₃ are described using a minimal basis and one expanded by including 3d orbitals on the phosphorus atom. The results are used to discuss the nature of the P—X bonds and are compared with experimental dipole moments and ionization potentials.