Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
Mueller P, Karhan K, Krack M, Gerstmann U, Schmidt WG, Bauer M, Kühne TD (2019)
Publication Type: Journal article
Publication year: 2019
Journal
Book Volume: 40
Pages Range: 712-716
Journal Issue: 5
DOI: 10.1002/jcc.25641
Abstract
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.
Involved external institutions
Germany (DE)
Switzerland (CH)How to cite
APA:
Mueller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W.G., Bauer, M., & Kühne, T.D. (2019). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 40(5), 712-716. https://doi.org/10.1002/jcc.25641
MLA:
Mueller, Patrick, et al. "Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes." Journal of Computational Chemistry 40.5 (2019): 712-716.
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