Electron momentum spectroscopy study on trifluorobromomethane: Electronic structure and electron correlation

Abstract We present a comprehensive electron momentum spectroscopy study on the electronic structure of trifluorobromomethane. The binding energy spectrum and electron momentum profiles of the entire outer-valence orbitals and the first inner-valence orbital along with several shake-up states were measured by using a high-sensitivity (e, 2e) apparatus at an electron impact energy of 1213 eV. Theoretical calculations employing the density functional theory with B3LYP hybrid functional and the symmetry-adapted cluster configuration-interaction method were performed to interpret the experimental results. Important effects of electron correlations in the initial neutral and final ionic states on the electron momentum profiles have been observed.