AI Article Synopsis
- The study evaluates how condensed-phase environments and finite-temperature effects influence the theoretical X-ray absorption spectra of transition metal complexes.
- It uses techniques like the all-electron Gaussian method and ensemble averaging with molecular dynamics to achieve this assessment.
- Results indicate that applying periodic boundary conditions and considering finite temperature significantly enhances the match between simulated spectra and actual experimental data.
Article 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.
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| http://dx.doi.org/10.1002/jcc.25641 | DOI Listing |
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