Electron momentum spectroscopy of CF2Cl2: Experimental and theoretical momentum profiles for outer valence orbitals.

Electron momentum distributions for outer valence orbitals of CF₂Cl₂ have been obtained by (e,2e) electron momentum spectroscopy at an incident energy of 1200 eV+binding energy. The experimental electron momentum profiles are compared with Hartree–Fock and density functional theory (DFT) calculations using B3LYP hybrid functional with the 6-31G and 6-311+G^* basis sets. Generally, the shapes of the experimental momentum profiles are well reproduced by DFT calculations using larger basis sets 6-311+G^*. An attempt has been made to clarify the ordering of the outer valence orbitals, which have been in controversy, by comparing experimental results with B3LYP/6-311+G^* calculations. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]