(e; 2e) electron momentum spectroscopy; symmetric non-coplanar geometry; Hartree-Fock method; density functional theory
【摘要】
The first measurement of the complete valence shell binding energy spectra of chlorobromomethane (CH2 BrCl) is reported by (e, 2e) electron momentum spectrometer using symmetric non-coplanar geometry at an impact energy of 1200 eV plus binding energy. The experimental electron momentum profiles of the highest occupied molecular orbitals (HOMOs) are extracted and compared with Hartree-Fock (HF) and density functional theory (DFT) calculations. DFT calculation employing B3LYP hybrid functional and the large-sized basis sets provides the best agreement with the experiment.
