Theoretical interpretation of photoelectron spectra for transition metal compounds. The He(I) and He(II) spectra of MF2 molecules (M = Co,Ni and Cu) |
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| Affiliation: | 1. Life Science Group, Scientific Research Division, National Synchrotron Radiation Research Center, Hsinchu 30076, Taiwan;2. Department of Chemistry, Faculty of Science, Tarbiat Modares University, Tehran, 14115-175, Iran;3. Institute of Biotechnology, and University Center for Bioscience and Biotechnology, National Cheng Kung University, Tainan City 701, Taiwan;4. Department of Physics, National Tsing Hua University, Hsinchu 30043, Taiwan;5. Institute of Bioinformatics and Structural Biology, National Tsing Hua University, Hsinchu 30043, Taiwan;1. Homi Bhabha National Institute, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India;2. Atomic and Molecular Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India;1. Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China;2. Paul Scherrer Institute, 5232 Villigen, Switzerland;1. Department of Chemistry, Towson University, Baltimore, MD 21204, United States;2. Department of Chemistry, University of Tennessee, Knoxville, TN 37996, United States;3. Department of Chemistry, Johns Hopkins University, Baltimore, MD 21218, United States |
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| Abstract: | Calculated vertical ionization energies (VIEs) and relative intensities (RIs) have been used in interpreting He(I) and He(II) photoelectron spectra of MF2 molecules, M being Co, Ni and Cu. VIEs have been obtained by the Green's function technique applying the semiempirical CNDO-UHF method. Within the framework of the Gelius-Siegbahn model, but utilizing the theoretical atomic cross-sections, the molecular photoionization cross-sections (and the corresponding relative intensities of spectral bands) have been calculated for He(I) and He(II) spectra of MF2 molecules. A comparison of the theoretical and experimental VIEs and RIs shows that the procedure is useful in ascribing photoemission peaks at particular binding energies of He(I) and He(II) spectra to the set of molecular orbitals. |
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