Theoretical study of the geometry of PH3, PF3 and their ground ionic states

Abstract

The geometries of PH₃, PF₃ and their ground ionic states have been calculated using ab initio SCFMO wavefunctions. All four species are found to be pyramidal, the calculated barriers to inversion being sensitive to the inclusion of d functions in the basis. The calculated potential energy diagrams are found to offer a satisfactory interpretation of the high resolution low energy photoelectron spectra of these molecules.