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-o...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.展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.11074144,10874097,and 10704046)the Specialized Research Fund for the Doctoral Program of Higher Education,China(Grant No.20070003146)
文摘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.
