Structure and Heats of Formation of Iodine Fluorides and the Respective Closed-Shell Ions from CCSD(T) Electronic Structure Calculations and Reliable Prediction of the Steric Activity of the Free-Valence Electron Pair in ClF6−, BrF6−, and IF6−

2008 ◽  
Vol 47 (12) ◽  
pp. 5485-5494 ◽  
Author(s):  
David A. Dixon ◽  
Daniel J. Grant ◽  
Karl O. Christe ◽  
Kirk A. Peterson
Keyword(s):  
Electronic Structure ◽  
Valence Electron ◽  
Electron Pair ◽  
Closed Shell ◽  
Electronic Structure Calculations ◽  
Heats Of Formation ◽  
Free Valence ◽  
Reliable Prediction ◽  
Structure Calculations

Electronic Structure Calculations Using A Modified Thomas-Fermi Approximation

2011 ◽  
Vol 1370 ◽  
Author(s):  
Gregory C. Dente ◽  
Michael Tilton
Keyword(s):  
Electronic Structure ◽  
Energy Density ◽  
Kinetic Energy ◽  
Valence Electron ◽  
Closed Shell ◽  
Electronic Structure Calculations ◽  
Kinetic Energy Density ◽  
Group Iii ◽  
Thomas Fermi ◽  
Structure Calculations

ABSTRACTWe have recently developed an accurate and easily implemented approach to many-electron calculations, based on a modified Thomas-Fermi approximation. Specifically, we derived an electron density approximation, the first term of which is the Thomas-Fermi result, while the remaining terms substantially corrected the density near the nucleus. In a first application, we used the new density to accurately calculate the details of the self-consistent ion cores, as well as the ionization potentials for the outer s-orbital bound to the closed-shell ion core of the Group III, IV and V elements. Next, we demonstrated that the new density expression allows us to separate closed-shell core electron densities from valence electron densities. When we calculated the valence kinetic energy density, we showed that it separated into two terms: the first exactly cancelled the potential energy due to the ion core in the core region; the second was the residual kinetic energy density resulting from the envelopes of the valence electron orbitals. These features allowed us to write a functional for the total valence energy dependant only on the valence density. This equation provided the starting point for a large number of electronic structure calculations. Here, we used it to calculate the band structures of several Group IV and Group III-V semiconductors. We emphasize that this report only provides a summary; detailed derivations of all results are in Reference 5.

Heats of Formation of Krypton Fluorides and Stability Predictions for KrF4and KrF6from High Level Electronic Structure Calculations

2007 ◽  
Vol 46 (23) ◽  
pp. 10016-10021 ◽  
Author(s):  
David A. Dixon ◽  
Tsang-Hsiu Wang ◽  
Daniel J. Grant ◽  
Kirk A. Peterson ◽  
Karl O. Christe ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Heats Of Formation ◽  
High Level ◽  
Structure Calculations

Electronic and Atomic Structure of Ge2Sb2Te5 phase change memory material

2006 ◽  
Vol 918 ◽  
Author(s):  
John Robertson ◽  
Ka Xiong ◽  
Paul Peacock
Keyword(s):  
Electronic Structure ◽  
Atomic Structure ◽  
Glassy Phase ◽  
Phase Change Memory ◽  
Closed Shell ◽  
Electronic Structure Calculations ◽  
Amorphous Phases ◽  
Model Structures ◽  
Structure Calculations ◽  
Change Memory

AbstractElectronic structure calculations are presented for various model structures of the crystalline and amorphous phases of Ge2Sb2Te5 (GST). The structures are all found to possess a band gap of order 0.5 eV, indicating closed shell behaviour. It is pointed out that structural vacancies in A7-like GST are not electronically active. In addition, A7-like structures do not support valence alternation pair (VAP) defects, which are one model of the conduction processes in the glassy phase in non-volatile memories.

Electronic Structure Calculations of the Copper Oxygen Planes in Yba2Cu3O6+δ, for 0 < δ < 1

1989 ◽  
Vol 169 ◽  
Author(s):  
J. A. Cogordan
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Lower Energy ◽  
Closed Shell ◽  
Electronic Structure Calculations ◽  
Open Shell ◽  
Molecular Orbitals ◽  
Structure Calculations

AbstractMolecular ab initio seIf-consistent calculations on clusters simulating the copper-oxygen layers in the Yba2Cu3O6;δ are reported. The electronic structure, of this layer, was computed for different sets of values of the lattice parameters (a,b,c), according to their dependence on the oxygen stiochiometry. For the molecular orbitals , two different electronic occupations are considered, a closed shell and an open shell. For the open shell, an electron has been excited to the first virtual molecular orbital. It is found that this excited state has lower energy than the closed shell configuration for 0 < δ < 1. Molecular energies an electronic population are reported.

ChemInform Abstract: Heats of Formation of Krypton Fluorides and Stability Predictions for KrF4and KrF6from High Level Electronic Structure Calculations.

ChemInform ◽  
2008 ◽  
Vol 39 (7) ◽  
Author(s):  
David A. Dixon ◽  
Tsang-Hsiu Wang ◽  
Daniel J. Grant ◽  
Kirk A. Peterson ◽  
Karl O. Christe ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Heats Of Formation ◽  
High Level ◽  
Structure Calculations
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