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Calculation of X-ray photoelectron spectra with the use of the normalized elimination of the small component method
| Content Provider | Semantic Scholar |
|---|---|
| Author | Klooster, Rob Broer, Ria Filatov, Michael |
| Copyright Year | 2012 |
| 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. |
| Starting Page | 122 |
| Ending Page | 127 |
| Page Count | 6 |
| File Format | PDF HTM / HTML |
| DOI | 10.1016/j.chemphys.2011.05.009 |
| Volume Number | 395 |
| Alternate Webpage(s) | http://www.xdg1479.org/Pubs/CP_XPS.pdf |
| Alternate Webpage(s) | https://doi.org/10.1016/j.chemphys.2011.05.009 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
