Sum-over-states based multireferenceab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study

2004 ◽  
Vol 42 (S1) ◽  
pp. S187-S198 ◽  
Author(s):  
Frank Neese
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin Hamiltonian ◽  
Hamiltonian Parameters

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.

Configuration Determination of Transition Metal Complexes by Multiple Scattering EXAFS Analysis: A Case Study

2014 ◽  
Vol 228 (10-12) ◽  
Author(s):  
Matthias Bauer
Keyword(s):  
Fine Structure ◽  
Transition Metal ◽  
Metal Complexes ◽  
Multiple Scattering ◽  
Transition Metal Complexes ◽  
X Ray ◽  
Exafs Analysis ◽  
X Ray Absorption

AbstractA multiple scattering extended X-ray absorption fine structure (EXAFS) analysis of Ti(acac)

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