Unitary coupled-cluster approach for the calculation of core-excited states and x-ray absorption spectra

2021 ◽  
Vol 154 (15) ◽  
pp. 154108
Author(s):  
Sebastian M. Thielen ◽  
Manuel Hodecker ◽  
Julia Piazolo ◽  
Dirk R. Rehn ◽  
Andreas Dreuw
Keyword(s):  
Absorption Spectra ◽  
Excited States ◽  
Coupled Cluster ◽  
Cluster Approach ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges

2019 ◽  
Vol 151 (6) ◽  
pp. 064107 ◽  
Author(s):  
Federica Frati ◽  
Frank de Groot ◽  
Javier Cerezo ◽  
Fabrizio Santoro ◽  
Lan Cheng ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Coupled Cluster ◽  
X Ray ◽  
X Ray Absorption

X-Ray absorption spectra of microsolvated metal cations

2016 ◽  
Vol 18 (25) ◽  
pp. 16671-16681 ◽  
Author(s):  
T. Miteva ◽  
J. Wenzel ◽  
S. Klaiman ◽  
A. Dreuw ◽  
K. Gokhberg
Keyword(s):  
Absorption Spectra ◽  
Excited States ◽  
Metal Cations ◽  
X Ray ◽  
X Ray Absorption

Core excited states of microsolvated ions undergo substantial delocalisation whose degree strongly depends on the ion's charge.

Higher excited states in x-ray-absorption spectra of adsorbates

1993 ◽  
Vol 47 (4) ◽  
pp. 2308-2319 ◽  
Author(s):  
O. Björneholm ◽  
A. Nilsson ◽  
E. O. F. Zdansky ◽  
A. Sandell ◽  
H. Tillborg ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Excited States ◽  
X Ray ◽  
X Ray Absorption ◽  
Higher Excited States
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