From widely accepted concepts in coordination chemistry to inverted ligand fields
We begin with a brief historical review of the development of our understanding of the
normal ordering of nd orbitals of a transition metal interacting with ligands, the most common …
normal ordering of nd orbitals of a transition metal interacting with ligands, the most common …
2p x-ray absorption spectroscopy of 3d transition metal systems
This review provides an overview of the different methods and computer codes that are used
to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the …
to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the …
HERFD-XAS and valence-to-core-XES: new tools to push the limits in research with hard X-rays?
M Bauer - Physical Chemistry Chemical Physics, 2014 - pubs.rsc.org
In this perspective, the HERFD-XANES (high energy resolution fluorescence detected X-ray
absorption near edge structure) and Kβ2, 5-or V2C-XES (valence-to-core X-ray emission …
absorption near edge structure) and Kβ2, 5-or V2C-XES (valence-to-core X-ray emission …
Viewing the valence electronic structure of ferric and ferrous hexacyanide in solution from the Fe and cyanide perspectives
The valence-excited states of ferric and ferrous hexacyanide ions in aqueous solution were
mapped by resonant inelastic X-ray scattering (RIXS) at the Fe L2, 3 and NK edges. Probing …
mapped by resonant inelastic X-ray scattering (RIXS) at the Fe L2, 3 and NK edges. Probing …
Ab initio study of covalency in the ground versus core-excited states and X-ray absorption spectra of actinide complexes
DC Sergentu, TJ Duignan… - The journal of physical …, 2018 - ACS Publications
Relativistic multireference ab initio wave function calculations within the restricted active
space (RAS) framework were performed to calculate metal and ligand X-ray absorption …
space (RAS) framework were performed to calculate metal and ligand X-ray absorption …
Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions
Electronically excited states play important roles in many chemical reactions and
spectroscopic techniques. In quantum chemistry, a common technique to solve excited …
spectroscopic techniques. In quantum chemistry, a common technique to solve excited …
Theoretical X‐ray spectroscopy of transition metal compounds
SI Bokarev, O Kühn - Wiley Interdisciplinary Reviews …, 2020 - Wiley Online Library
X‐ray spectroscopy is one of the most powerful tools to access structure and properties of
matter in different states of aggregation as it allows to trace atomic and molecular energy …
matter in different states of aggregation as it allows to trace atomic and molecular energy …
Using Iron L-Edge and Nitrogen K-Edge X-ray Absorption Spectroscopy to Improve the Understanding of the Electronic Structure of Iron Carbene Complexes
Iron-centered N-heterocyclic carbene compounds have attracted much attention in recent
years due to their long-lived excited states with charge transfer (CT) character …
years due to their long-lived excited states with charge transfer (CT) character …
L-edge x-ray absorption spectroscopy of dilute systems relevant to metalloproteins using an x-ray free-electron laser
L-edge spectroscopy of 3d transition metals provides important electronic structure
information and has been used in many fields. However, the use of this method for studying …
information and has been used in many fields. However, the use of this method for studying …
Cost and sensitivity of restricted active‐space calculations of metal L‐edge X‐ray absorption spectra
The restricted active‐space (RAS) approach can accurately simulate metal L‐edge X‐ray
absorption spectra of first‐row transition metal complexes without the use of any fitting …
absorption spectra of first‐row transition metal complexes without the use of any fitting …