scholarly journals The duality of electron localization and covalency in lanthanide and actinide metallocenes

2020 ◽  
Vol 11 (10) ◽  
pp. 2796-2809 ◽  
Author(s):  
Danil E. Smiles ◽  
Enrique R. Batista ◽  
Corwin H. Booth ◽  
David L. Clark ◽  
Jason M. Keith ◽  
...  
Keyword(s):  
Experimental Evidence ◽  
Configuration Interaction ◽  
Electron Localization ◽  
X Ray ◽  
Orbital Mixing ◽  
X Ray Absorption ◽  
Configuration Interaction Calculations

Unequivocal experimental evidence for carbon 2p and cerium 4f orbital mixing in cerocene, Ce(C8H8)2 is provided from carbon K-edge and Ce M5,4-edge X-ray absorption spectroscopies and corroborated with DFT and configuration interaction calculations.

scholarly journals Experimental evidence of thermal fluctuations on the x-ray absorption near-edge structure at the aluminumKedge

2012 ◽  
Vol 85 (22) ◽  
Author(s):  
D. Manuel ◽  
D. Cabaret ◽  
Ch. Brouder ◽  
Ph. Sainctavit ◽  
A. Bordage ◽  
...  
Keyword(s):  
Experimental Evidence ◽  
Thermal Fluctuations ◽  
Edge Structure ◽  
X Ray ◽  
X Ray Absorption

scholarly journals The nature of chemical bonding in actinide and lanthanide ferrocyanides determined by X-ray absorption spectroscopy and density functional theory

2016 ◽  
Vol 18 (4) ◽  
pp. 2887-2895 ◽  
Author(s):  
Thomas Dumas ◽  
Dominique Guillaumont ◽  
Clara Fillaux ◽  
Andreas Scheinost ◽  
Philippe Moisy ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Prussian Blue ◽  
Absorption Spectroscopy ◽  
Chemical Bonding ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
Orbital Mixing ◽  
Prussian Blue Analogs ◽  
X Ray Absorption

Multi-edge soft X-ray absorption spectroscopy is used to probe orbital mixing in actinide and lanthanide Prussian blue analogs.

Anisotropic charge-transfer effects in the asymmetric Fe(CN)5NO octahedron of sodium nitroprusside: a soft X-ray absorption spectroscopy study

2014 ◽  
Vol 16 (15) ◽  
pp. 7031-7036 ◽  
Author(s):  
Yu̅suke Nanba ◽  
Daisuke Asakura ◽  
Masashi Okubo ◽  
Haoshen Zhou ◽  
Kenta Amemiya ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Sodium Nitroprusside ◽  
Absorption Spectroscopy ◽  
Configuration Interaction ◽  
Cluster Model ◽  
Spectroscopy Study ◽  
Transfer Effects ◽  
X Ray ◽  
X Ray Absorption

The electronic structure of Na2[Fe(CN)5NO]·2H2O (sodium nitroprusside: SNP) was investigated by using soft X-ray absorption (XA) spectroscopy and a configuration-interaction full-multiplet calculation for the [Fe(CN)5NO]2−cluster model.

scholarly journals Erratum: Corrigendum: Femtosecond X-ray absorption study of electron localization in photoexcited anatase TiO2

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
F. G. Santomauro ◽  
A. Lübcke ◽  
J. Rittmann ◽  
E. Baldini ◽  
A. Ferrer ◽  
...  
Keyword(s):  
Anatase Tio2 ◽  
Electron Localization ◽  
Absorption Study ◽  
X Ray ◽  
X Ray Absorption
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