The Electronic Decay of Core Hole Excited States in Free and Chemisorbed Molecules

1988 ◽  
pp. 215-225
Author(s):  
W. Eberhardt
Keyword(s):  
Excited States ◽  
Core Hole

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 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

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

Geometry Relaxations After Inner-Shell Excitations and Ionizations

2008 ◽  
Vol 73 (6-7) ◽  
pp. 771-785 ◽  
Author(s):  
Masahiro Ehara ◽  
Hiroshi Nakatsuji
Keyword(s):  
Excited States ◽  
Excitation Spectrum ◽  
Molecular Geometry ◽  
Length Change ◽  
Core Hole ◽  
Quantum Numbers ◽  
Condon Factors ◽  
Experimental Values ◽  
Franck Condon ◽  
Equilibrium Geometries

The geometry relaxations due to the inner-shell excitations and ionizations have been studied by the SAC-CI method. The characteristic molecular geometry changes were predicted for the core-hole states of CH4, NH3, H2O and HF: the calculated CH bond length change agrees well with the result simulated by the observed spectrum. The C1s excitation spectrum of CH4 was also investigated for the Rydberg states of the principal quantum numbers n = 3, 4 and 5. The potential energy curves of the dipole-allowed excited states were calculated for the totally symmetric stretching mode. The vibrational structure and Franck-Condon factors for the C1s excitation spectrum were well reproduced, which shows that the equilibrium geometries of the excited states were accurately evaluated. The geometries of the inner-shell π* excited states of N2O and CO2 were also examined. The calculated geometries of these states qualitatively agreed with the experimental values of the corresponding equivalent-core molecules.

scholarly journals CTM4DOC: electronic structure analysis from X-ray spectroscopy

2016 ◽  
Vol 23 (5) ◽  
pp. 1264-1271 ◽  
Author(s):  
Mario Ulises Delgado-Jaime ◽  
Kaili Zhang ◽  
Josh Vura-Weis ◽  
Frank M. F. de Groot
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Crystal Field ◽  
Excited States ◽  
Spin Systems ◽  
Core Hole ◽  
X Ray ◽  
Mixed Spin ◽  
Crystal Field Parameters ◽  
Electron Crystal

Two electronic structure descriptions, one based on orbitals and the other based on term symbols, have been implemented in a new Matlab-based program,CTM4DOC. The program includes a graphical user interface that allows the user to explore the dependence of details of electronic structure in transition metal systems, both in the ground and core-hole excited states, on intra-atomic electron–electron, crystal-field and charge-transfer interactions. The program can also track the evolution of electronic structure features as the crystal-field parameters are systematically varied, generating Tanabe–Sugano-type diagrams. Examples on first-row transition metal systems are presented and the implications on the interpretation of X-ray spectra and on the understanding of low-spin, high-spin and mixed-spin systems are discussed.

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 Attosecond spectroscopy reveals alignment dependent core-hole dynamics in the ICl molecule

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Hugo J. B. Marroux ◽  
Ashley P. Fidler ◽  
Aryya Ghosh ◽  
Yuki Kobayashi ◽  
Kirill Gokhberg ◽  
...  
Keyword(s):  
Excited States ◽  
Transient Absorption ◽  
Covalent Bond ◽  
Direct Access ◽  
Ligand Field ◽  
Iodine Monochloride ◽  
Core Hole ◽  
Time Resolved ◽  
Non Local ◽  
Cl Atom

AbstractThe removal of electrons located in the core shells of molecules creates transient states that live between a few femtoseconds to attoseconds. Owing to these short lifetimes, time-resolved studies of these states are challenging and complex molecular dynamics driven solely by electronic correlation are difficult to observe. Here, we obtain few-femtosecond core-excited state lifetimes of iodine monochloride by using attosecond transient absorption on iodine 4d−16p transitions around 55 eV. Core-level ligand field splitting allows direct access of excited states aligned along and perpendicular to the ICl molecular axis. Lifetimes of 3.5 ± 0.4 fs and 4.3 ± 0.4 fs are obtained for core-hole states parallel to the bond and 6.5 ± 0.6 fs and 6.9 ± 0.6 fs for perpendicular states, while nuclear motion is essentially frozen on this timescale. Theory shows that the dramatic decrease of lifetime for core-vacancies parallel to the covalent bond is a manifestation of non-local interactions with the neighboring Cl atom of ICl.

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