Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
© 2018 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - (2018) vom: 11. Okt. |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2018
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Car-Parrinello molecular dynamics X-ray absorption near edge structure X-ray absorption spectroscopy ab initio molecular dynamics near edge X-ray absorption fine structure |
| Zusammenfassung: | © 2018 Wiley Periodicals, Inc. The impact of condensed-phase and finite-temperature effects on the theoretical X-ray absorption spectra of transition metal complexes is assessed. The former are included in terms of the all-electron Gaussian and augmented plane-wave approach, whereas the latter are taken into account by extensive ensemble averaging along second-generation Car-Parrinello ab initio molecular dynamics trajectories. We find that employing the periodic boundary conditions and including finite-temperature effects systematically improves the agreement between our simulated X-ray absorption spectra and experimental measurements. © 2018 Wiley Periodicals, Inc |
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| Beschreibung: | Date Revised 27.02.2024 published: Print-Electronic Citation Status Publisher |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.25641 |