Valence electronic structure of cross-linkedC60polymers:In situhigh-resolution photoelectron spectroscopic and density-functional studies

2007 ◽  
Vol 75 (23) ◽  
Author(s):  
Jun Onoe ◽  
Takahiro Ito ◽  
Shin-ichi Kimura ◽  
Kaoru Ohno ◽  
Yoshifumi Noguchi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Functional Studies ◽  
Valence Electronic Structure

Local density functional studies of electronic structure of Be135

1995 ◽  
Vol 103 (7) ◽  
pp. 2555-2560 ◽  
Author(s):  
Shaoping Tang ◽  
A. J. Freeman ◽  
R. B. Ross ◽  
C. W. Kern
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Local Density ◽  
Functional Studies ◽  
Local Density Functional

scholarly journals Application of multi-edge HERFD-XAS to assess the uranium valence electronic structure in potassium uranate (KUO3)

2022 ◽  
Vol 29 (1) ◽  
Author(s):  
René Bes ◽  
Gregory Leinders ◽  
Kristina Kvashnina
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Relativistic Quantum ◽  
Binding Energies ◽  
Functional Theory ◽  
Crystal Field Strength ◽  
Quantum Chemistry Calculations ◽  
Octahedral Crystal Field ◽  
Electron Binding Energies ◽  
Valence Electronic Structure

The uranium valence electronic structure in the prototypical undistorted perovskite KUO3 is reported on the basis of a comprehensive experimental study using multi-edge HERFD-XAS and relativistic quantum chemistry calculations based on density functional theory. Very good agreement is obtained between theory and experiments, including the confirmation of previously reported Laporte forbidden f–f transitions and X-ray photoelectron spectroscopic measurements. Many spectral features are clearly identified in the probed U-f, U-p and U-d states and the contribution of the O-p states in those features could be assessed. The octahedral crystal field strength, 10Dq, was found to be 6.6 (1.5) eV and 6.9 (4) eV from experiment and calculations, respectively. Calculated electron binding energies down to U-4f states are also reported.

Spectroscopic and Density Functional Studies of the Red Copper Site in Nitrosocyanin:  Role of the Protein in Determining Active Site Geometric and Electronic Structure

2005 ◽  
Vol 127 (10) ◽  
pp. 3531-3544 ◽  
Author(s):  
Lipika Basumallick ◽  
Ritimukta Sarangi ◽  
Serena DeBeer George ◽  
Brad Elmore ◽  
Alan B. Hooper ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Active Site ◽  
Density Functional ◽  
Functional Studies ◽  
Copper Site
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