Identification of the core hole excited states of N2: A failure of the equivalent core approximation

1994 ◽  
Vol 100 (11) ◽  
pp. 8550-8553 ◽  
Author(s):  
Kaidee Lee ◽  
Dae Young Kim ◽  
Chien‐I Ma ◽  
David M. Hanson
Keyword(s):  
Excited States ◽  
Core Hole ◽  
The Core ◽  
Core Approximation

Ultrafast core-excited electron dynamics in model crystalline organic semiconductors

2020 ◽  
Vol 22 (3) ◽  
pp. 1400-1408
Author(s):  
Vincent V. Duong ◽  
David Prendergast ◽  
Alexander L. Ayzner
Keyword(s):  
Excited States ◽  
Organic Semiconductors ◽  
Excited Electron ◽  
Chemical Environment ◽  
Electron Dynamics ◽  
Core Hole ◽  
Resonant Photoemission ◽  
The Core ◽  
Ultrafast Electron Dynamics

Resonant photoemission measurements show that ultrafast electron dynamics in core-excited states of large organic semiconductors depends on both the nature of the core-hole and the proximal chemical environment.

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.

scholarly journals Ca and S K-edge XANES of CaS calculated by different methods: influence of full potential, core hole and Eu doping

2019 ◽  
Vol 26 (1) ◽  
pp. 152-158 ◽  
Author(s):  
Ondřej Šipr ◽  
Wilayat Khan ◽  
Yves Joly ◽  
Ján Minár
Keyword(s):  
Experimental Data ◽  
Scattering Method ◽  
Full Potential ◽  
Core Hole ◽  
Potential Core ◽  
Edge Structure ◽  
The Core ◽  
The Finite Difference Method ◽  
Multiple Scattering Method ◽  
Flapw Method

Ca and S K-edge spectra of CaS are calculated by the full-potential Green's function multiple-scattering method, by the FLAPW method and by the finite-difference method. All three techniques lead to similar spectra. Some differences remain close to the edge, both when comparing different calculations with each other and when comparing the calculations with earlier experimental data. Here it is found that using the full potential does not lead to significant improvement over the atomic spheres approximation and that the effect of the core hole can be limited to the photoabsorbing atom alone. Doping CaS with Eu will not affect the Ca and S K-edge XANES of CaS significantly but may give rise to a pre-edge structure not present for clean CaS.

Quintet States 1s2s2p2 5P and 1s2p3 5So for Be-Like Systems

2019 ◽  
Vol 74 (9) ◽  
pp. 743-749
Author(s):  
Kai Kai Li ◽  
Lin Zhuo ◽  
Yan Sun ◽  
Bing Cong Gou
Keyword(s):  
Variational Method ◽  
Excited States ◽  
Relativistic Effect ◽  
Oscillator Strengths ◽  
Isoelectronic Sequence ◽  
The Core ◽  
Transition Wavelength ◽  
Computational Data ◽  
First Time ◽  
Hyperfine Structures

AbstractBy systematic Rayleigh–Ritz variation calculations, the energies are reported for the core-excited states 1s2s2p2 5P and 1s2p3 5So in the Be-like isoelectronic sequence (Z = 11–20). Energy corrections, including the restricted variational method, mass polarisation, and relativistic effect, are considered to improve the accuracy of energy. The oscillator strengths and transition wavelength between these states are also reported. Computational data on hyperfine structures presented in this paper are calculated for the first time.

A theoretical investigation of the core hole states of the 2-norbornyl cation

1977 ◽  
Vol 99 (24) ◽  
pp. 8120-8121 ◽  
Author(s):  
D. T. Clark ◽  
B. J. Cromarty ◽  
L. Colling
Keyword(s):  
Theoretical Investigation ◽  
Core Hole ◽  
The Core
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