The binding energy spectra and the momentum distributions of the outer valence orbitals of W（CO）6 have been studied by using electron momentum spectroscopy as well as non-relativistic, scalar relativistic and spin-orbital relativistic DFT-B3LYP calculations. The experimental momentum profiles of the outer valence orbitals obtained with the impact energies of 1200 eV and 2400 eV were compared with various theoretical calculation results. The relativistic calculations could provide better descriptions for the experimental momentum distributions than the non-relativistic ones. Moreover, a new ordering of orbitals 10tlu, 3t2g, and 7eg, i.e., 10t_lu 〈 3t_2g 〈7e_g 〈10a_lg, is established in this work.
We report the experimental and theoretical investigation of the complete valence shell binding energy spectra and momentum profiles of naphthalene (C 10 H 8),using our high resolution electron momentum spectrometer,at impact energies of 1500 eV and 600 eV.The observed momentum profiles were compared with the Hartree-Fock (HF) and density functional theory (DFT) calculations,and the binding energy spectrum was compared with the Outer valence Green's function (OVGF) calculations.The impact energy dependent discrepancy between observed momentum distributions and calculations under the plane wave impulse approximation was ascribed to the distorted wave effects.
