scholarly journals Application of multi-edge HERFD-XAS to assess the uranium valence electronic structure in potassium uranate (KUO3)

2022 ◽  
Vol 29 (1) ◽  
Author(s):  
René Bes ◽  
Gregory Leinders ◽  
Kristina Kvashnina
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Relativistic Quantum ◽  
Binding Energies ◽  
Functional Theory ◽  
Crystal Field Strength ◽  
Quantum Chemistry Calculations ◽  
Octahedral Crystal Field ◽  
Electron Binding Energies ◽  
Valence Electronic Structure

The uranium valence electronic structure in the prototypical undistorted perovskite KUO3 is reported on the basis of a comprehensive experimental study using multi-edge HERFD-XAS and relativistic quantum chemistry calculations based on density functional theory. Very good agreement is obtained between theory and experiments, including the confirmation of previously reported Laporte forbidden f–f transitions and X-ray photoelectron spectroscopic measurements. Many spectral features are clearly identified in the probed U-f, U-p and U-d states and the contribution of the O-p states in those features could be assessed. The octahedral crystal field strength, 10Dq, was found to be 6.6 (1.5) eV and 6.9 (4) eV from experiment and calculations, respectively. Calculated electron binding energies down to U-4f states are also reported.

DENSITY FUNCTIONAL THEORY STUDY OF THE PHOTOELECTRON SPECTRA OF 5-METHYLTETRAZOLE

2013 ◽  
Vol 12 (01) ◽  
pp. 1250096 ◽  
Author(s):  
DELANO P. CHONG
Keyword(s):  
Density Functional ◽  
Slight Modification ◽  
Binding Energies ◽  
Photoelectron Spectra ◽  
Core Electron ◽  
Functional Theory ◽  
Electron Ionization Spectrum ◽  
Core Electrons ◽  
Vertical Ionization Energies ◽  
Electron Binding Energies

The molecule 5-methyltetrazole (5MTZ) can exist in two taumeric forms. The vertical ionization energies (VIEs) of both valence and core electrons of both the tautomers are calculated with our established DFT procedures and compared with available experimental data. For the 2H-tautomer, the average absolute deviations (AADs) for the outer-valence VIEs and core-electron binding energies (CEBEs) from experiment are below 0.1 eV, while the AAD for the inner-valence VIEs is much larger at 0.4 eV. For the 1H-tautomer, no observed valence VIEs have been reported and the AAD for the calculated CEBEs is 0.2 eV. The assignment of the experimental core-electron ionization spectrum is confirmed, but our results suggest a slight modification of the assignment of the UV photoelectron spectrum of the 2H-tautomer.

Density functional theory study of allopurinol

2013 ◽  
Vol 91 (7) ◽  
pp. 637-641 ◽  
Author(s):  
Delano P. Chong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Binding Energies ◽  
Dipole Polarizability ◽  
Equilibrium Geometry ◽  
Core Electron ◽  
Functional Theory ◽  
Valence Electrons ◽  
Vertical Ionization Energies ◽  
Electron Binding Energies

Allopurinol vapour is studied with density functional theory. Using the best method from past experience for each property, we predict the equilibrium geometry, vibrational spectrum, dipole moment, average dipole polarizability, UV absorption spectrum, vertical ionization energies of valence electrons, and core-electron binding energies.

Density-functional calculation of core-electron binding energies of glycine conformers

1996 ◽  
Vol 74 (6) ◽  
pp. 1005-1007 ◽  
Author(s):  
Delano P. Chong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Binding Energies ◽  
Basis Set ◽  
Stable Conformer ◽  
Absolute Deviation ◽  
Core Electron ◽  
Functional Theory ◽  
Electron Binding Energies ◽  
Electron Binding

Our recent procedure of computing accurate core-electron binding energies (CEBEs) with density-functional theory is applied to glycine conformers in this work. The procedure uses the unrestricted generalized transition-state model and a combined functional of Becke's 1988 exchange with Perdew's 1986 correlation. When a large basis set such as Dunning's correlation-consistent polarized valence quadruple zeta set is used, the average absolute deviation from experiment for the CEBEs of the most stable conformer of glycine is only 0.2 eV, compared with 18 eV for Koopmans' theorem. Key words: core-electron binding energies, density-functional theory, glycine.

scholarly journals The Quantum-Chemistry Calculations of Electronic Structure of Boron Nitride Nanocrystals with Density Functional Theory Realization

2019 ◽  
Vol 62 (1) ◽  
pp. 11-12
Author(s):  
Dilshod D. Nematov ◽  
Amondullo S. Burhonzoda ◽  
Mirzoaziz A. Khusenov ◽  
Kholmirzo T. Kholmurodov ◽  
Medhat A.A. Ibrahim
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Boron Nitride ◽  
Quantum Chemistry ◽  
Density Functional ◽  
Functional Theory ◽  
Quantum Chemistry Calculations

Hydrogen binding energies and electronic structure of Ni–Pd particles: a clue to their special catalytic properties

2015 ◽  
Vol 17 (39) ◽  
pp. 26140-26148 ◽  
Author(s):  
Linn Leppert ◽  
Rhett Kempe ◽  
Stephan Kümmel
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Catalytic Properties ◽  
Binding Energies ◽  
Hydrogen Binding ◽  
Functional Theory

We investigate the electronic structure of nickel–palladium systems with first-principles density functional theory (DFT).

Comparison of X12Y12 (X=Al, B and Y=N, P) fullerene-like nanoclusters toward adsorption of dimethyl ether

2018 ◽  
Vol 17 (02) ◽  
pp. 1850013 ◽  
Author(s):  
Ali Shokuhi Rad
Keyword(s):  
Electronic Structure ◽  
Dimethyl Ether ◽  
Density Functional ◽  
Binding Energies ◽  
Frontier Molecular Orbital ◽  
Functional Theory ◽  
Charge Analysis ◽  
Adsorption Energies ◽  
P Type ◽  
Semiconducting Property

Density functional theory (DFT) was used for studying the adsorption of dimethyl ether (DME) onto four nanoclusters: [Formula: see text] ([Formula: see text], B and [Formula: see text], P). The interaction energy along with the adsorption energy was investigated, and it was found that DME molecule has higher binding energies upon adsorption on Al-containing clusters, but on the other hand, it results in higher alteration in the electronic structure of B-containing cluster. Outcomes of charge analysis and frontier molecular orbital confirm higher alteration in the electronic structure of the later clusters, suggesting the possible potential of B[Formula: see text]N[Formula: see text] and B[Formula: see text]P[Formula: see text] as two sensitive sensors for DME. Nevertheless, Al-containing clusters showed much better adsorbent property, judging from their higher adsorption energies. The positive values of charge transfer upon DME adsorption confirm the p-type semiconducting property of all these clusters.

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