Experimental and calculated momentum densities for outer valence orbitals of chlorotrifluoromethane

The electron binding energy spectrum and outer valence orbital momentum densities of chlorotrifluoromethane have been measured by binary (e, 2e) electron momentum spectroscopy. Impact energy of 1200 eV plus binding energy and symmetric non-coplanar geometry are employed. The experimental momentum profiles of different orbitals are compared with Hartree-Fock and density functional theory calculations using different-sized basis sets. The result shows that the calculated momentum distributions for some of the outer valence orbitals largely depend on the calculation method and the size of basis sets.