Photoelectron spectroscopy of f element organometallic complexes. 11. An investigation of the electronic structure of some tris(.eta.5-cyclopentadienyl)thorium(IV) and -uranium(IV) complexes by relativistic effect core potential ab initio calculations and gas-phase UV photoelectron spectroscopy

1993 ◽  
Vol 97 (45) ◽  
pp. 11673-11676 ◽  
Author(s):  
Santo Di Bella ◽  
Antonino Gulino ◽  
Giuseppe Lanza ◽  
Ignazio L. Fragala ◽  
Tobin J. Marks
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Relativistic Effect ◽  
Organometallic Complexes ◽  
Core Potential ◽  
Uv Photoelectron Spectroscopy

UV Photoelectron Spectra and Pseudopotential “ab initio” Calculations of Some 4-Membered Cyclic Amides of Group XIV Elements

1991 ◽  
Vol 46 (1) ◽  
pp. 39-46 ◽  
Author(s):  
Marco V. Andreocci ◽  
Carla Cauletti ◽  
Stefano Stranges ◽  
Bernd Wrackmeyer ◽  
Carin Stader
Keyword(s):  
Molecular Structure ◽  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Photoelectron Spectra ◽  
Heavy Atoms ◽  
Group Xiv

Gas-phase He I and He II photoelectron spectroscopy and Pseudopotential “ab initio” calculations were used to determine the electronic structure of some 4-membered cyclic amides containing Si, Sn and Pb.The IE splitting on the non-bonding nitrogen-localized m .o .s ., nNasym(a2) and nNsym(b2), due to the “through space” interaction is critically affected by the planar ring molecular structure and the coordination of the silicon and tin atoms of the ring.The pseudopotential “ab initio” model resulted successful in describing the electronic structure of the molecules containing heavy atoms, at a Koopmans’ approximation level.

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.

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