Electron Momentum Distributions for 4a₁ Orbitals of CF_xCl_4-x in Low Momentum Region: a Possible Evidence of Molecular Geometry Distortion

Electron momentum distributions for 4a₁ orbitals of serial freon molecules CF₃Cl, CF₂Cl₂,and CFCl₃ (CF_xCl_4-x, x=1～3) have been reanalyzed due to the severe discrepancies between theory and experiment in low momentum region. The tentative calculations using equilibrium geometries of molecular ions have exhibited a great improvement in agreement with the experimental data, which suggests that the molecular geometry distortion may be responsible for the observed high intensities at p<0.5 a.u.. Further analyses show that the severe discrepancies at low momentum region mainly arise from the influence of molecular geometry distortion on C-Cl bonding electron density distributions.