Author/Authors :
Chen، نويسنده , , X.J. and Jia، نويسنده , , C.C and Xu، نويسنده , , C.K. and Ouyang، نويسنده , , G. and Peng، نويسنده , , L.L. and Tian، نويسنده , , S.X. and Xu، نويسنده , , K.Z.، نويسنده ,
Abstract :
The highest occupied molecular orbital (HOMO) of chlorotrifluoromethane (CF3Cl) has been studied by binary (e, 2e) electron momentum spectroscopy (EMS) for the first time. Impact energy of 1200 eV plus binding energy and symmetric non-coplanar geometry are employed. The experimental momentum profile of HOMO is compared with Hartree–Fock (HF) and density functional theory (DFT-B3LYP) calculations. An outer-valence Greenʹs function (OVGF) calculation of ionization potentials of outer-valence orbitals has also been carried out and compared with previous MS Xα calculations and photoelectron spectroscopy (PES) measurements.
