Molecular-cluster study of core-level x-ray photoelectron spectra: Application to FeCl2

B. W. Veal*, D. E. Ellis, D. J. Lam

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

Core-electron-removal energies representing both main-line and satellite features in core-level x-ray photoelectron spectra are calculated for FeCl2 with use of a self-consistent embedded-cluster model. Energies are obtained by using the Slater transition-state scheme in both relativistic and nonrelativistic versions of a moment-polarized discrete variational method code. In the model calculations, spectral peaks correspond to energy differences between the ground state and well-screened or poorly-screened final states. The study includes considerations of exchange, basis set, effects associated with finite cluster size (e.g., cluster charge), and the correspondence between relaxation and excitation processes. Observed main-line and satellite spectra are successfully calculated, provided that the core hole is treated self-consistently, both with respect to the Hamiltonian and with respect to the choice of variational basis.

Original languageEnglish (US)
Pages (from-to)5391-5401
Number of pages11
JournalPhysical Review B
Volume32
Issue number8
DOIs
StatePublished - 1985

ASJC Scopus subject areas

  • Condensed Matter Physics

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