Restricted Open-Shell Configuration Interaction Cluster Calculations of the L-Edge X-ray Absorption Study of TiO2 and CaF2 Solids

2014 ◽  
Vol 53 (13) ◽  
pp. 6374-6385 ◽  
Author(s):  
Dimitrios Maganas ◽  
Serena DeBeer ◽  
Frank Neese
Keyword(s):  
Configuration Interaction ◽  
Open Shell ◽  
Absorption Study ◽  
X Ray ◽  
Cluster Calculations ◽  
X Ray Absorption

scholarly journals L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz

2014 ◽  
Vol 16 (1) ◽  
pp. 264-276 ◽  
Author(s):  
Dimitrios Maganas ◽  
Michael Roemelt ◽  
Thomas Weyhermüller ◽  
Raoul Blume ◽  
Michael Hävecker ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Open Shell ◽  
Vanadium Complexes ◽  
Absorption Study ◽  
X Ray ◽  
X Ray Absorption

X-RAY ABSORPTION STUDY OF FREE AND BOUND SULPHUR IN MoS2+x(0 ≤ x ≤ 1)

1987 ◽  
Vol 48 (C9) ◽  
pp. C9-1049-C9-1052
Author(s):  
P. BELOUGNE ◽  
B. DEROIDE ◽  
J. M. ESTEVA ◽  
R. C. KARNATAK ◽  
J. V. ZANCHETTA
Keyword(s):  
Absorption Study ◽  
X Ray ◽  
X Ray Absorption

The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

2020 ◽  
Author(s):  
Marta L. Vidal ◽  
Michael Epshtein ◽  
Valeriu Scutelnic ◽  
Zheyue Yang ◽  
Tian Xue ◽  
...  
Keyword(s):  
High Harmonic ◽  
Open Shell ◽  
Spin Coupling ◽  
High Symmetry ◽  
Teller Distortion ◽  
Spectral Window ◽  
X Ray ◽  
Jahn Teller ◽  
X Ray Absorption ◽  
Jahn Teller Distortion

We report a theoretical investigation and elucidation of the x-ray absorption spectra of neutral benzene and of the benzene cation. The generation of the cation by multiphoton ultraviolet (UV) ionization as well as the measurement of<br>the carbon K-edge spectra of both species using a table-top high-harmonic generation (HHG) source are described in the companion experimental paper [M. Epshtein et al., J. Phys.<br>Chem. A., submitted. Available on ChemRxiv]. We show that the 1sC -> pi transition serves as a sensitive signature of the transient cation formation, as it occurs outside of the spectral window of the parent neutral species. Moreover, the presence<br>of the unpaired (spectator) electron in the pi-subshell of the cation and the high symmetry of the system result in significant differences relative to neutral benzene in the spectral features associated with the 1sC ->pi* transitions. High-level calculations using equation-of-motion coupled-cluster theory provide the interpretation of the experimental spectra and insight into the electronic structure of benzene and its cation.<br>The prominent split structure of the 1sC -> pi* band of the cation is attributed to the interplay between the coupling of the core -> pi* excitation with the unpaired electron<br>in the pi-subshell and the Jahn-Teller distortion. The calculations attribute most of<br>the splitting (~1-1.2 eV) to the spin coupling, which is visible already at the Franck-Condon structure, and estimate the additional splitting due to structural relaxation to<br>be around ~0.1-0.2 eV. These results suggest that x-ray absorption with increased resolution might be able to disentangle electronic and structural aspects of the Jahn-Teller<br>effect in benzene cation.<br>

X-ray absorption study of Cu, Zn SOD under high pressure

2000 ◽  
Vol 19 (1-6) ◽  
pp. 277-283 ◽  
Author(s):  
Isabella Ascone ◽  
Andrea Cognigni ◽  
Yann Le Godec ◽  
Jean Paul Itié
Keyword(s):  
High Pressure ◽  
Absorption Study ◽  
X Ray ◽  
X Ray Absorption

X-ray Absorption Study of Epitaxial LaNiO[sub 3] Thin Films

2011 ◽  
Author(s):  
Yogesh Kumar ◽  
Abhinav Pratap Singh ◽  
P. Thakur ◽  
Ravi Kumar ◽  
Alka B. Garg ◽  
...  
Keyword(s):  
Thin Films ◽  
Absorption Study ◽  
X Ray ◽  
X Ray Absorption
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