Knight Shift in Multivalley Semiconductors. I. Theory of Contact, Orbital, and Dipolar Shift and Relativistic Effects

1973 ◽  
Vol 7 (12) ◽  
pp. 5272-5276 ◽  
Author(s):  
B. Sapoval ◽  
J. Y. Leloup
Keyword(s):  
Knight Shift ◽  
Relativistic Effects ◽  
Dipolar Shift

Band Structure of CaCd and CaTl and the Knight Shift of 113Cd- and 205Tl-NMR in the System CaCd1-x Tlx

1974 ◽  
Vol 29 (3) ◽  
pp. 477-487
Author(s):  
P. C. Schmidt ◽  
Alarich Weiss
Keyword(s):  
Knight Shift ◽  
Relativistic Effects ◽  
Band Model ◽  
Energy Bands ◽  
Electronic Density ◽  
Augmented Plane Wave ◽  
Cscl Type ◽  
Densities Of States ◽  
Valence Bands ◽  
Direct Term

The energy bands of ordered CaCd and CaTl have been calculated by the nonrelativistic augmented plane wave (APW) method. The electron structure in the system CaCd1-xTlx is deduced from these calculations by using the rigid band model for the phases with 0<x<1. The band structures of CaCd and CaTl are similar to the valence bands of other phases of the CsCl-type. From the energy eigenvalues the electronic density of states curve, the partial densities of states curves, and the Fermi energy have been obtained. For states near the Fermi surface the spin density at the position of the Cd- and Tl-nuclei has been determined. The Knight shift Ks of the 113Cd-NMR and the 205Tl-NMR in the system CaCd1-xTlx has been calculated as a function of x. The slope of the curve Ks (x) for the Cd-NMR is equal for experimental and theoretical results. The absolute value of the calculated Knight shift is about a factor of 1.4 too small. Only the direct term to the Knight shift has been calculated. Relativistic effects have been included by a scale factor. It has not been possible to explain the shape of the function (2) for the Tl-NMR, since a full relativistic APW calculation is necessary for CaTl

RELATIVISTIC EFFECTS ON ARTIFICIAL SATELLITES

2012 ◽  
Vol 3 (1) ◽  
pp. 1-19
Author(s):  
Giacaglia Giorgio Eugenio Oscare ◽  
Keyword(s):  
Relativistic Effects ◽  
Artificial Satellites

Possible investigation of relativistic effects with the aid of molecular and atomic frequency standards

1961 ◽  
Vol 75 (9) ◽  
pp. 3-59 ◽  
Author(s):  
N.G. Basov ◽  
Oleg N. Krokhin ◽  
A.N. Oraevskii ◽  
G.M. Strakhovskii ◽  
B.M. Chikhachev
Keyword(s):  
Relativistic Effects ◽  
Frequency Standards ◽  
Atomic Frequency

Classical mechanical analogs of relativistic effects

2004 ◽  
Vol 174 (8) ◽  
pp. 861 ◽  
Author(s):  
Andrei I. Musienko ◽  
Leonid I. Manevich
Keyword(s):  
Relativistic Effects

Xe···OCS: Relatively Straightforward?

2020 ◽  
Author(s):  
Peter Kraus ◽  
Daniel A. Obenchain ◽  
Sven Herbers ◽  
Dennis Wachsmuth ◽  
Irmgard Frank ◽  
...  
Keyword(s):  
Relativistic Effects ◽  
Equilibrium Structure ◽  
Microwave Spectroscopy ◽  
Mass Dependent

<div>The Xe···OCS complex is studied using microwave spectroscopy. Nine isotopologues are measured, and a mass-dependent rm(2) structure is presented. The experiments are supported with a wide array of calculations, including CCSD(T), SAPT, as well as double-hybrid DFT. Trends in the structures of six Rg···OCS complexes (He, Ne, Ar, Kr, Xe, and Hg) are investigated, with particular attention to the deformation of the OCS monomer and relativistic effects. The experimental near-equilibrium structure of Xe···OCS can be predicted to within 11 milliangstrom in the Xe···C distance by correlated wavefunction theory.<br></div>

Xe···OCS: Relatively Straightforward?

2020 ◽  
Author(s):  
Peter Kraus ◽  
Daniel A. Obenchain ◽  
Sven Herbers ◽  
Dennis Wachsmuth ◽  
Irmgard Frank ◽  
...  
Keyword(s):  
Relativistic Effects ◽  
Equilibrium Structure ◽  
Microwave Spectroscopy ◽  
Mass Dependent

<div>The Xe···OCS complex is studied using microwave spectroscopy. Nine isotopologues are measured, and a mass-dependent rm(2) structure is presented. The experiments are supported with a wide array of calculations, including CCSD(T), SAPT, as well as double-hybrid DFT. Trends in the structures of six Rg···OCS complexes (He, Ne, Ar, Kr, Xe, and Hg) are investigated, with particular attention to the deformation of the OCS monomer and relativistic effects. The experimental near-equilibrium structure of Xe···OCS can be predicted to within 11 milliangstrom in the Xe···C distance by correlated wavefunction theory.<br></div>

A Comprehensive Computational Study on OCH+-Rg (Rg = He, Ne, Ar, Kr, Xe) Complexes

2003 ◽  
Vol 68 (3) ◽  
pp. 489-508 ◽  
Author(s):  
Yinghong Sheng ◽  
Jerzy Leszczynski
Keyword(s):  
Computational Study ◽  
Relativistic Effects ◽  
Dft Method ◽  
Basis Set ◽  
Rare Gas ◽  
Geometrical Parameters ◽  
Minor Effect ◽  
Dissociation Energies ◽  
Equilibrium Geometries

The equilibrium geometries, harmonic vibrational frenquencies, and the dissociation energies of the OCH+-Rg (Rg = He, Ne, Ar, Kr, and Xe) complexes were calculated at the DFT, MP2, MP4, CCSD, and CCSD(T) levels of theory. In the lighter OCH+-Rg (Rg = He, Ne, Ar) rare gas complexes, the DFT and MP4 methods tend to produce longer Rg-H+ distance than the CCSD(T) level value, and the CCSD-calculated Rg-H+ bond lengths are slightly shorter. DFT method is not reliable to study weak interaction in the OCH+-He and OCH+-Ne complexes. A qualitative result can be obtained for OCH+-Ar complex by using the DFT method; however, a higher-level method using a larger basis set is required for the quantitative predictions. For heavier atom (Kr, Xe)-containing complexes, only the CCSD method predicted longer Rg-H+ distance than that obtained at the CCSD(T) level. The DFT method can be applied to obtain the semiquantitative results. The relativistic effects are expected to have minor effect on the geometrical parameters, the H+-C stretching mode, and the dissociation energy. However, the dissociation energies are sensitive to the quality of the basis set. The nature of interaction between the OCH+ ion and Rg atoms was also analyzed in terms of the interaction energy components.

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