2014/06/30 by Javier Fernandez-Rodriguez, Javier Fernández-Rodríguez, Brian H. Toby +2 · 31 citations
Chemistry · Materials Science · Physics and Astronomy · #Absorption spectroscopy #Advanced Chemical Physics Studies #Angle-resolved photoemission spectroscopy #Atomic physics #Chemistry #Computational chemistry #Condensed matter physics #Core electron #Coulomb #Electron #Electron and X-Ray Spectroscopy Techniques #Electronic structure #Hamiltonian (control theory) #Inverse photoemission spectroscopy #Multiplet #Nuclear magnetic resonance #Photoemission spectroscopy #Physics #Quantum mechanics #Spectral line #Spectroscopy #X-ray Spectroscopy and Fluorescence Analysis #X-ray absorption spectroscopy #X-ray photoelectron spectroscopy #cond-mat.str-el
paper · pdf · doi:10.1016/j.elspec.2015.03.010
published in Journal of Electron Spectroscopy and Related Phenomena 202, 81-88 (Elsevier BV)
arxiv created 2015/03/31 · openalex publication_date 2015/04/11 · arxiv updated 2015/04/28 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Xclaim (x-ray core level atomic multiplets) is a graphical interface for the calculation of core-hole spectroscopy and ground state properties within a charge-transfer multiplet model taking into account a many-body hamiltonian with Coulomb, spin-orbit, crystal-field, and hybridization interactions. Using Hartree-Fock estimates for the Coulomb and spin-orbit interactions and ligand field parameters (crystal-field, hybridization and charge-transfer energy) the program can calculate x-ray absorption spectroscopy (XAS), x-ray photoemission spectroscopy (XPS), photoemission spectrospcy (PES) and inverse photoemission (IPES) for d- and f-valence metals and different absorption edges. The program runs in Linux, Windows and MacOS platforms.