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 10t 1u , 3t 2g, and 7eg, i.e., 10t 1u < 3t 2g <7eg <10a 1g , is established in this work.
The binding energy spectrum and electron momentum spectra of outer valence orbitals of ferrocene have been obtained by using our high efficiency electron momentum spectrometer at two different impact energies of 600 eV and 1500 eV. The theoretical momentum profiles of outer valence orbitals of ferrocene for the eclipsed and staggered conformations have been calculated by non-relativistic and scalar relativistic density functional methods. It was found that the outer valence orbitals in the eclipsed conformation are in one-to-one correspondence with the ones in the staggered conformation, and there is little difference between theoretical momentum profiles of them. In addition, it was found that relativistic effects have little influence on the momentum distributions of outer valence orbital of ferrocene. Strong distorted wave effect in the low momentum region related to the outer valence orbitals were observed, Which is due to that those orbitals are mainly composed of Fe 3d atomic orbital.
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. naphthalene, EMS, distorted wave effects PACS: 34.80.Gs, 31.15.aj
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