Abstract
A method for the calculation of X-ray photoelectron spectra (XPS) based on the use of the normalized elimination of the small component (NESC) formalism combined with the restricted active space state interaction (RASSI) approach with atomic mean field integrals (AMFI) is developed. Benchmark calculations carried out for the 4f XPS of U5+ show that the NESC/RASSI/AMFI method is capable of reproducing the results of the full 4-component relativistic calculations with excellent accuracy. The NESC/RASSI/AMFI method is applied to study the 4p and 5p XPS of ytterbium phosphide YbP. The results of the calculations suggest an alternative interpretation of the satellite peaks in the 4p XPS of YbP. (C) 2011 Elsevier B.V. All rights reserved.
| Original language | English |
|---|---|
| Pages (from-to) | 122-127 |
| Number of pages | 6 |
| Journal | Chemical Physics |
| Volume | 395 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - 20-Feb-2012 |
Keywords
- X-ray photoelectron spectroscopy
- Relativistic quantum chemical calculations
- Embedded cluster calculations
- RELATIVISTIC QUANTUM-CHEMISTRY
- ACTIVE SPACE CONCEPT
- SCALE CONFIGURATION-INTERACTION
- ELECTRON CORRELATION
- DIRAC-EQUATION
- HARTREE-FOCK
- BASIS-SETS
- APPROXIMATIONS
- PHOTOEMISSION
- DEGENERACY
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