Impact of finite‐temperature and condensed‐phase effects on theoretical X‐ray absorption spectra of transition metal complexes

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...

Full description

Saved in:
Bibliographic Details
Published in:Journal of computational chemistry 2019-02, Vol.40 (5), p.712-716
Main Authors: Müller, Patrick, Karhan, Kristof, Krack, Matthias, Gerstmann, Uwe, Schmidt, Wolf Gero, Bauer, Matthias, Kühne, Thomas D.
Format: Article
Language:English
Subjects:
ab initio molecular dynamics
Absorption
Absorption spectra
Boundary conditions
Car–Parrinello molecular dynamics
Coordination compounds
Metal complexes
Molecular dynamics
near edge X‐ray absorption fine structure
Temperature effects
Transition metal compounds
X‐ray absorption near edge structure
X‐ray absorption spectroscopy
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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. Theoretical condensed‐phase X‐ray absorption spectra, as computed by the combined second‐generation Car–Parrinello molecular dynamics and all‐electron Gaussian and augmented plane‐wave approach, suggest that the usage of periodic boundary conditions and inclusion of finite‐temperature effects entails a systematic improvement within the X‐ray absorption fine structure range.
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.25641