scholarly journals The O K−2V spectrum of CO: the influence of the second core-hole

2021 ◽  
Author(s):  
D. Koulentianos ◽  
S. Carniato ◽  
R. Püttner ◽  
J. B. Martins ◽  
O. Travnikova ◽  
...  
Keyword(s):  
Excited States ◽  
Photoelectron Spectrum ◽  
Spectral Features ◽  
Core Hole

A K−2V photoelectron spectrum of the CO molecule, showing several core-ionized core-excited states, has been recorded and the different spectral features have been interpreted in terms of their direct or conjugate nature.

UNUSUAL LASER-INDUCED ABSORPTIONS OF Ca+-FORMALDEHYDE: MOLECULAR ORBITAL INTERACTION

2011 ◽  
Vol 10 (03) ◽  
pp. 349-358 ◽  
Author(s):  
BING JIN ◽  
DONGSHENG WANG ◽  
JIANYONG LIU
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Dipole Interaction ◽  
Basis Sets ◽  
Orbital Interaction ◽  
Spectral Features

We have theoretically studied the photodissociation spectroscopy of Ca +-formaldehyde complex using the TD-B2-PLYP method. The SDD pseudopotential and basis sets for Ca and 6-31++G (2df, 2pd) basis sets for C , H , and O atoms were employed in all calculations. In this way, we have reassigned the photodissociation spectroscopy of this complex. All experimentally observed spectral features can be well explained by our calculation. Besides the charge–dipole interaction, a strong molecule–orbital interaction also exists in the excited states and plays an important role in photoexcitation of the Ca+–CH2O complex.

scholarly journals Finite lifetime broadening of calculated X-ray absorption spectra: possible artefacts close to the edge

2018 ◽  
Vol 25 (2) ◽  
pp. 523-528 ◽  
Author(s):  
Ondřej Šipr ◽  
Jiří Vackář ◽  
Ján Minár
Keyword(s):  
Absorption Spectra ◽  
Real Axis ◽  
Absorption Edge ◽  
Spectral Features ◽  
Core Hole ◽  
Energy Component ◽  
X Ray ◽  
The Core ◽  
X Ray Absorption ◽  
Small Imaginary Part

X-ray absorption spectra calculated within an effective one-electron approach have to be broadened to account for the finite lifetime of the core hole. For methods based on Green's function this can be achieved either by adding a small imaginary part to the energy or by convoluting the spectra on the real axis with a Lorentzian. By analyzing the FeK- andL2,3-edge spectra it is demonstrated that these procedures lead to identical results only for energies higher than a few core-level widths above the absorption edge. For energies close to the edge, spurious spectral features may appear if too much weight is put on broadeningviathe imaginary energy component. Special care should be taken for dichroic spectra at edges which comprise several exchange-split core levels, such as theL3-edge of 3dtransition metals.

scholarly journals An ab initio multiconfigurational description of core hole and shake up excited states in small molecules

2015 ◽  
Vol 635 (11) ◽  
pp. 112111
Author(s):  
Inés Corral ◽  
Jesús González-Vázquez ◽  
Fernando Martín
Keyword(s):  
Ab Initio ◽  
Small Molecules ◽  
Excited States ◽  
Core Hole

Actinide Response under Pressure Probed by Inelastic X-ray Scattering

2012 ◽  
Vol 1444 ◽  
Author(s):  
J.-P. Rueff
Keyword(s):  
High Pressure ◽  
Spectral Features ◽  
High Momentum ◽  
Electron Systems ◽  
Scientific Interest ◽  
Core Hole ◽  
X Ray ◽  
X Ray Scattering ◽  
Electronic Response ◽  
Ray Scattering

ABSTRACTThe electronic response of actinide systems under high-pressure conditions is undoubtedly of broad scientific interest but simultaneously very difficult to qualify. We will focus here on the use of inelastic x-ray scattering and its significance for actinides research through recent examples. IXS indeed combines several advantages that turn it into a powerful probe of the electronic and valence properties of f-electron systems. Besides element and orbital selectivity, resonant IXS can overcome core-hole lifetime broadening thus providing sharper spectral features and finer details about the electronic structure. Second, non-dipolar transitions are allowed in non-resonant IXS at high momentum transfer; thus “giant dipolar” Fano-like resonances that overwhelms the electron response at the O4,5 edges can be avoided. Recent results of IXS under pressure in Am and U under pressure are presented along with perspectives for actinides research at SOLEIL synchrotron.

Direct radiative recombination of core-hole highly excited states in CsCl

1982 ◽  
Vol 25 (8) ◽  
pp. 5492-5498 ◽  
Author(s):  
P. Motais ◽  
E. Belin ◽  
C. Bonnelle
Keyword(s):  
Excited States ◽  
Radiative Recombination ◽  
Core Hole

Core‐hole excited states of H2O: Symmetries and relative oscillator strengths

1992 ◽  
Vol 97 (8) ◽  
pp. 5915-5918 ◽  
Author(s):  
D. Y. Kim ◽  
K. Lee ◽  
C. I. Ma ◽  
M. Mahalingam ◽  
D. M. Hanson ◽  
...  
Keyword(s):  
Excited States ◽  
Oscillator Strengths ◽  
Core Hole
Sign in / Sign up

Export Citation Format

Share Document