Electronic structure of KrF2, studied by photoelectron spectroscopy

Abstract

The high-resolution HeI and HeII photoelectron spectra of KrF₂ have been obtained, and ionization potentials up to 30 eV measured. The results are used to assign the molecular orbital electronic structure of this molecule. The first i.p. consists of a spin-orbit doublet, ²Pi;; ²Pi;; at 13.34 eV, 13.47 eV, (vertical), which relates to the removal of an electron from the highest filled orbital, 4π_u. This is not in agreement with a recent M.O. calculation, which places 8σ_g highest. A comparison with recent photoionization mass spectrometric results is made.