Electron momentum distributions and ionization energy spectra of boron trifluoride

Abstract

The complete valence shell binding energy spectra and valence orbital electron momentum distributions for BF3 have been measured by (e, 2e) spectroscopy or electron momentum spectroscopy (EMS), at a total energy of 1200 eV and using symmetric non-coplanar kinematics. Two SCF calculations, referred as SCF 1 and SCF 2 with the contracted basis of (9s5p1d) / [4s2p1d] and ( 13s8p4d) / [7s4p4d] respectively, have been carried out. A Green's function calculation based on the SCF 1 wavefunction has also been performed. The measured binding energy spectra from 11.5 to 55 eV are compared with the results of one-particle Green's function calculations for the ionization energies and their corresponding pole strenghts. The measured spherically averaged momentum distributions for the valence orbitals are quantitatively compared with theoretical calculations using the two SCF wavefunctions. In general, the SCF wavefunctions do not describe the experimental data very well, particularly in the low-momentum region. In the outer valence region there is a good agreeement between the calculated energies and pole strenghts and the measured ones. The 2é and 3á1 in the inner valence region are strongly split due to electron correlation and ion relaxation effects. The Green's function calculation, using the 2ph Tamm-Dancoff or ADC (3) approximation, underestimated the splitting in the inner-valence region. Show more