Theoretical study of the geometry of PH 3 , PF 3 and their ground ionic states Academic Article uri icon

abstract

  • The geometries of PH3, PF3and 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.

author list (cited authors)

  • Aarons, L. J., Guest, M. F., Hall, M. B., & Hillier, I. H.

citation count

  • 25

publication date

  • January 1973