The electron momentum distribution of 3σ_u orbital of carbon dioxide has been measured at high momentum resolution. Through comparation between experimental and theoretical results, the calculation by DFT-B3LYP method using 6- 311 + +G basis set is more agreement with the experirnental data than other calculations.
The electron momentum spectra of outer valence orbitals 2e and 4a 1 of trichlorofluoromethane have been measured by binary (e, 2e) electron momentum spectroscopy at impact energy of 1200 eV plus binding energy and symmetric non-coplanar geometry. The experimental momentum profiles of these two orbitals are compared with theoretical momentum profiles calculated by Hartree-Fock (HF) and Density Functional Theory (DFT) using different-sized basis sets.Generally, DFT calculations reproduce the experimental results better than HF calculations. The characters of 2e and 4a 1 orbitals are also discussed and shows that 2e is predominantly fluorine lone pair orbital while 4a 1 C-F bonding orbital.
