Abstract
Using the multiple scattering Xα method, molecular orbital calculations of the electronic structure of the following complexes are performed: LaF3, CeF3, PrF3, NdF3, LaO45− and LaBr3. Is shown that the typical features of the 4f shell in such complexes are well reproduced by the calculations. Furthermore the calculated ionization energies of LaF3, CeF3, PrF3 and NdF3 are in good agreement with experiment on solids, which indicates that the multiple scattering Xα model is able to provide a reliable description of the electronic structure of rare earth compounds. Finally separate SCF calculations are performed for the 3d ionized configurations of the clusters in an attempt of understanding the satellite structure observed as accompanying the 3d photoelectron signals. The calculations demonstrate without doubt that the satellites originate from an interatomic shake-up process.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
