ab initio molecular orbital study of the geometry of the interhalogens Academic Article uri icon

abstract

  • Ab initio self-consistent field molecular orbital (SCF MO) calculations are used to investigate the geometries of the neutral molecules ClF, ClF3, and ClF5and of the ions ClF2+, ClF2+, ClF4+, and ClF4-. In general the calculated geometries agree with the experimental values and with those predicted by the valence shell electron pair repulsion model. The potential energy curves are found to correlate well with Walsh type diagrams of the computed orbital energies.

author list (cited authors)

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

citation count

  • 19

publication date

  • January 1973