Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

2008 ◽  
Vol 361 (4) ◽  
pp. 965-972 ◽  
Author(s):  
Serena DeBeer George ◽  
Taras Petrenko ◽  
Frank Neese
Keyword(s):  
Absorption Spectra ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Time Dependent ◽  
X Ray ◽  
X Ray Absorption ◽  
Dependent Density

scholarly journals Gauging aromatic conjugation and charge delocalization in the aryl silanes PhnSiH4−n (n = 0–4), with silicon K-edge XAS and TDDFT

2020 ◽  
Vol 49 (37) ◽  
pp. 13176-13184
Author(s):  
Nicholas A. Phillips ◽  
Patrick W. Smith ◽  
T. Don Tilley ◽  
Stefan G. Minasian
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Absorption Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Charge Delocalization ◽  
X Ray ◽  
X Ray Absorption ◽  
Dependent Density

Si K-edge X-ray absorption spectra (XAS) have been measured experimentally and calculated using time-dependent density functional theory (TDDFT) to investigate electronic structure in aryl silanes, PhnSiH4−n (n = 0–4).

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