Relativistic effects in physics and chemistry of element 105. III. Electronic structure of hahnium oxyhalides as analogs of group 5 elements oxyhalides

1992 ◽  
Vol 97 (2) ◽  
pp. 1123-1131 ◽  
Author(s):  
V. Pershina ◽  
W.‐D. Sepp ◽  
T. Bastug ◽  
B. Fricke ◽  
G. V. Ionova
Keyword(s):  
Electronic Structure ◽  
Relativistic Effects ◽  
Group 5

Relativistic effects in physics and chemistry of element 105. II. Electronic structure and properties of group 5 elements bromides

1992 ◽  
Vol 97 (2) ◽  
pp. 1116-1122 ◽  
Author(s):  
V. Pershina ◽  
W.‐D. Sepp ◽  
B. Fricke ◽  
D. Kolb ◽  
M. Schädel ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Relativistic Effects ◽  
Structure And Properties ◽  
Group 5

scholarly journals Relativistic Effects on the Equation-of-State of the Light Actinides

2005 ◽  
Vol 893 ◽  
Author(s):  
Alexander Landa ◽  
Per Söderlind
Keyword(s):  
Electronic Structure ◽  
Equation Of State ◽  
Density Functional ◽  
Relativistic Effects ◽  
Model Systems ◽  
Face Centered Cubic ◽  
Electronic Structure Methods ◽  
The Face ◽  
Face Centered ◽  
Structure Calculations

AbstractThe effect of the relativistic spin-orbit (SO)interaction on the bonding in the early actinides has been investigated by means of electronic-structure calculations. Specifically, the equation of state (EOS) for the face-centered cubic (fcc) model systems of these metals has been calculated from the first-principles density-functional (DFT) theory. Traditionally, the SO interaction in electronic-structure methods is implemented as a perturbation to the Hamiltonian that is solved for basis functions that explicitly do not depend on SO coupling. Here this approximation is shown to compare well with the fully relativistic Dirac treatment. It is further shown that SO coupling has a gradually increasing effect on the EOS as one proceeds through the actinides and the effect is diminished as density increases.

Relativistic effects on the surface electronic structure of Mo(011)

1988 ◽  
Vol 38 (15) ◽  
pp. 10302-10312 ◽  
Author(s):  
K. Jeong ◽  
R. H. Gaylord ◽  
S. D. Kevan
Keyword(s):  
Electronic Structure ◽  
Relativistic Effects ◽  
Surface Electronic Structure

Theoretical study of relativistic effects in the electronic structure of Pu

2000 ◽  
Vol 61 (19) ◽  
pp. 12562-12565 ◽  
Author(s):  
G. W. Fernando ◽  
E. H. Sevilla ◽  
Bernard R. Cooper
Keyword(s):  
Electronic Structure ◽  
Theoretical Study ◽  
Relativistic Effects

scholarly journals Sulfur K-edge XAS of WVO vs. MoVO bis(dithiolene) complexes: Contributions of relativistic effects to electronic structure and reactivity of tungsten enzymes

2007 ◽  
Vol 101 (11-12) ◽  
pp. 1594-1600 ◽  
Author(s):  
Adam L. Tenderholt ◽  
Robert K. Szilagyi ◽  
Richard H. Holm ◽  
Keith O. Hodgson ◽  
Britt Hedman ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Relativistic Effects ◽  
Tungsten Enzymes
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