Theoretical study of the geometry of PH3, PF3 and their ground ionic states Academic Article uri icon


  • 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.

published proceedings

  • Journal of the Chemical Society, Faraday Transactions 2

author list (cited authors)

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

citation count

  • 25

complete list of authors

  • Aarons, Leon J||Guest, Martyn F||Hall, Michael B||Hillier, Ian H

publication date

  • January 1973