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Impact of finite‐temperature and condensed‐phase effects on theoretical X‐ray absorption spectra of transition metal complexes
Author(s) -
Müller Patrick,
Karhan Kristof,
Krack Matthias,
Gerstmann Uwe,
Schmidt Wolf Gero,
Bauer Matthias,
Kühne Thomas D.
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25641
Subject(s) - absorption (acoustics) , spectral line , absorption spectroscopy , phase (matter) , chemistry , phase transition , ab initio , gaussian , molecular dynamics , periodic boundary conditions , transition metal , molecular physics , ab initio quantum chemistry methods , condensed matter physics , boundary value problem , materials science , computational chemistry , physics , molecule , quantum mechanics , biochemistry , organic chemistry , catalysis , composite material
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.