“Ab initio” Molecular Orbital Theory of X-ray Absorption Spectra of Simple Molecules and Transition Metal Complexes

1993 ◽  
Vol 32 (S2) ◽  
pp. 13 ◽  
Author(s):  
Nobuhiro Kosugi
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Transition Metal Complexes ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
X Ray ◽  
Simple Molecules ◽  
X Ray Absorption

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

2018 ◽  
Vol 40 (5) ◽  
pp. 712-716 ◽  
Author(s):  
Patrick Müller ◽  
Kristof Karhan ◽  
Matthias Krack ◽  
Uwe Gerstmann ◽  
Wolf Gero Schmidt ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Absorption Spectra ◽  
Transition Metal Complexes ◽  
Condensed Phase ◽  
Finite Temperature ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies

2018 ◽  
Vol 9 (33) ◽  
pp. 6813-6829 ◽  
Author(s):  
Markus Kubin ◽  
Meiyuan Guo ◽  
Thomas Kroll ◽  
Heike Löchel ◽  
Erik Källman ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Oxidation State ◽  
Transition Metal Complexes ◽  
Theoretical Approach ◽  
X Ray ◽  
Local Charge ◽  
X Ray Absorption ◽  
Spin Densities

A combined experimental and theoretical approach reveals correlations of metal L-edge X-ray absorption energies to local charge and spin densities.

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