Mn(acac) 2 and Mn(acac) 3 complexes, a theoretical modeling of their L 2,3 -edges X-ray absorption spectra

Polyhedron ◽  
2017 ◽  
Vol 135 ◽  
pp. 216-223 ◽  
Author(s):  
Silvia Carlotto ◽  
Mauro Sambi ◽  
Andrea Vittadini ◽  
Maurizio Casarin
Keyword(s):  
Absorption Spectra ◽  
Theoretical Modeling ◽  
X Ray ◽  
X Ray Absorption

Theoretical modeling of the L2,3-edge X-ray absorption spectra of Mn(acac)2 and Co(acac)2 complexes

2016 ◽  
Vol 18 (3) ◽  
pp. 2242-2249 ◽  
Author(s):  
Silvia Carlotto ◽  
Mauro Sambi ◽  
Andrea Vittadini ◽  
Maurizio Casarin
Keyword(s):  
Absorption Spectra ◽  
Theoretical Modeling ◽  
X Ray ◽  
Tetrahedral Environment ◽  
X Ray Absorption

Mn(acac)2 and Co(acac)2 L2,3-edge spectra were successfully modeled by the DFT/ROCIS method. Both Mn(ii) and Co(ii) have a distorted tetrahedral environment and, similarly to other M(ii) complexes, the higher EE side of L3 and L2 includes states, which involve MLCT transitions.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Theoretical description of optical and x-ray absorption spectra of MgO including many-body effects

2021 ◽  
Vol 103 (19) ◽  
Author(s):  
Vijaya Begum ◽  
Markus E. Gruner ◽  
Christian Vorwerk ◽  
Claudia Draxl ◽  
Rossitza Pentcheva
Keyword(s):  
Absorption Spectra ◽  
Theoretical Description ◽  
Many Body ◽  
X Ray ◽  
Many Body Effects ◽  
X Ray Absorption

scholarly journals Soft X-ray absorption spectra in the CK region of carbon black and spectral analysis using the discrete variational Xα method

TANSO ◽  
2009 ◽  
Vol 2009 (236) ◽  
pp. 2-8 ◽  
Author(s):  
Yasuji Muramatsu ◽  
Ryusuke Harada ◽  
Muneyuki Motoyama ◽  
Eric M. Gullikson
Keyword(s):  
Spectral Analysis ◽  
Carbon Black ◽  
Absorption Spectra ◽  
X Ray ◽  
X Ray Absorption
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