Molecular energy levels of azines; ab initio calculations and correlation with photoelectron spectroscopy

1974 ◽  
pp. 778 ◽  
Author(s):  
Michael H. Palmer ◽  
A. J. Gaskell ◽  
R. H. Findlay
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Energy Levels

Flexible H2O2in Water: Electronic Structure from Photoelectron Spectroscopy and Ab Initio Calculations

2011 ◽  
Vol 115 (23) ◽  
pp. 6239-6249 ◽  
Author(s):  
Stephan Thürmer ◽  
Robert Seidel ◽  
Bernd Winter ◽  
Milan Ončák ◽  
Petr Slavíček
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy

scholarly journals Magnetic Properties and the Electronic Structure of the Gd0.4Tb0.6Co2 Compound

Materials ◽  
2020 ◽  
Vol 13 (23) ◽  
pp. 5481
Author(s):  
Marcin Sikora ◽  
Anna Bajorek ◽  
Artur Chrobak ◽  
Józef Deniszczyk ◽  
Grzegorz Ziółkowski ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Magnetic Measurements ◽  
Plane Waves ◽  
Full Potential ◽  
Theory Approach ◽  
Xps Spectra

We report on the comprehensive experimental and theoretical studies of magnetic and electronic structural properties of the Gd0.4Tb0.6Co2 compound crystallization in the cubic Laves phase (C15). We present new results and compare them to those reported earlier. The magnetic study was completed with electronic structure investigations. Based on magnetic isotherms, magnetic entropy change (ΔSM) was determined for many values of the magnetic field change (Δμ0H), which varied from 0.1 to 7 T. In each case, the ΔSM had a maximum around room temperature. The analysis of Arrott plots supplemented by a study of temperature dependency of Landau coefficients revealed that the compound undergoes a magnetic phase transition of the second type. From the M(T) dependency, the exchange integrals between rare-earth R-R (JRR), R-Co (JRCo), and Co-Co (JCoCo) atoms were evaluated within the mean-field theory approach. The electronic structure was determined using the X-ray photoelectron spectroscopy (XPS) method as well as by calculations using the density functional theory (DFT) based Full Potential Linearized Augmented Plane Waves (FP-LAPW) method. The comparison of results of ab initio calculations with the experimental data indicates that near TC the XPS spectrum collects excitations of electrons from Co3d states with different values of exchange splitting. The values of the magnetic moment on Co atoms determined from magnetic measurements, estimated from the XPS spectra, and results from ab initio calculations are quantitatively consistent.

Initial hydration behavior of sodium iodide dimer: photoelectron spectroscopy and ab initio calculations

2016 ◽  
Vol 18 (1) ◽  
pp. 557-565 ◽  
Author(s):  
Ren-Zhong Li ◽  
Gao-Lei Hou ◽  
Cheng-Wen Liu ◽  
Hong-Guang Xu ◽  
Xiang Zhao ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Sodium Iodide ◽  
Theoretical Calculations ◽  
Negative Ion

We investigated (NaI)2−(H2O)n (n = 0–6) clusters to examine the initial solvation process of (NaI)2 in water, using negative ion photoelectron spectroscopy and theoretical calculations.

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