The Z−1 Expansion of the Nuclear Magnetic Shielding Constant and X-Ray Form Factor for 2-, 3-, and 4-Electron Ions

1972 ◽  
Vol 50 (9) ◽  
pp. 947-952 ◽  
Author(s):  
Robert Benesch ◽  
S. R. Singh ◽  
Vedene H. Smith Jr.
Keyword(s):  
Form Factor ◽  
Ground States ◽  
Magnetic Shielding ◽  
X Ray ◽  
First Order ◽  
Hartree Fock ◽  
Nuclear Magnetic

The convergence of the Z−1 expansion of the nuclear magnetic shielding constant σ and the X-ray form factor F(μ) is studied within the Hartree–Fock (HF) approximation for the ground states of 2-, 3-, and 4-electron atoms and ions. The agreement of σ through first order with the total HF σ is excellent, whereas the agreement between first-order and total HF F(μ)'s is unsatisfactory.

scholarly journals Studying the x- ray atomic Scattering form Factor and Nuclear Magnetic Shielding Constant for Be atom in its Excited state (1s2 2s 3s) and the Be - like ions

2015 ◽  
Vol 12 (1) ◽  
pp. 204-209
Author(s):  
Baghdad Science Journal
Keyword(s):  
Form Factor ◽  
Excited State ◽  
Computer Software ◽  
Wave Functions ◽  
Magnetic Shielding ◽  
Electron Systems ◽  
X Ray ◽  
Hartree Fock ◽  
Atomic Scattering ◽  
Nuclear Magnetic

The division partitioning technique has been used to analyze the four electron systems into six-pairs electronic wave functions for ( for the Beryllium atom in its excited state (1s2 2s 3s ) and like ions ( B+1 ,C+2 ) using Hartree-Fock wave functions . The aim of this work is to study atomic scattering form factor f(s) for and nuclear magnetic shielding constant. The results are obtained numerically by using the computer software (Mathcad).

Probing solid iminobis(diorganophosphine chalcogenide) systems with multinuclear magnetic resonance

2009 ◽  
Vol 87 (1) ◽  
pp. 348-360 ◽  
Author(s):  
Bryan A Demko ◽  
Roderick E Wasylishen
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Solid State Nmr ◽  
Magnetic Shielding ◽  
Chemical Shift Tensors ◽  
X Ray ◽  
X Ray Crystallography ◽  
Shielding Tensor ◽  
Nuclear Magnetic Shielding Tensors ◽  
Nuclear Magnetic

A 31P and 77Se solid-state NMR investigation of the iminobis(diorganophosphine chalcogenide) HN(R2PE)2 (R = Ph,iPr; E = O, S, Se) systems is presented. The NMR results are discussed in terms of the known HN(R2PE)2 structures available from X-ray crystallography. The phosphorus chemical shift tensors are found to be sensitive to the nature of the alkyl and chalcogen substituents. The nature of the R group also influences the selenium chemical shift tensors of HN(R2PSe)2 (R = Ph, iPr), which are shown to be sensitive to hydrogen bonding in the dimer structure of HN(Ph2PSe)2 and to the presence of disorder in the case of HN(iPr2PSe)2. Scalar relativistic ZORA DFT nuclear magnetic shielding tensor calculations were performed yielding the orientations of the corresponding chemical shift tensors. A theoretical investigation into the effect of the E-P···P-E “torsion” angle on the phosphorus and selenium chemical shift tensors of a truncated HN(Me2PSe)2 system indicates that the electronic effect of the alkyl group on the respective nuclear magnetic shielding tensors are more important than the steric effect of the E-P···P-E torsion angle.Key words: iminobis(diorganophosphine chalcogenide), solid-state NMR, 31P NMR, 77Se NMR, ZORA DFT.

Perturbation treatment of the Hartree–Fock equations for the ground states of the boron-like ions

1969 ◽  
Vol 47 (7) ◽  
pp. 699-705 ◽  
Author(s):  
C. S. Sharma ◽  
R. G. Wilson
Keyword(s):  
Ground State ◽  
Atomic System ◽  
Ground States ◽  
Great Accuracy ◽  
Second Order ◽  
Expectation Values ◽  
Third Order ◽  
First Order ◽  
Hartree Fock ◽  
The Third

The first-order Hartree–Fock and unrestricted Hartree–Fock equations for the ground state of a five electron atomic system are solved exactly. The solutions are used to evaluate the corresponding second-order energies exactly and the third-order energies with great accuracy. The first-order terms in the expectation values of 1/r, r, r2, and δ(r) are also calculated.

Nuclear Magnetic Shielding and Quadrupole Coupling of 133Cs in Cesium Salt Powders

1977 ◽  
Vol 32 (9) ◽  
pp. 952-956 ◽  
Author(s):  
A. R. Haase ◽  
M. A. Kerber ◽  
D. Kessler ◽  
J. Kronenbitter ◽  
H. Krüger ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Magnetic Shielding ◽  
First Order ◽  
Cesium Salt ◽  
Reference Scale ◽  
Quadrupole Coupling ◽  
Order Of Magnitude ◽  
Nmr Signals ◽  
Nuclear Magnetic

Abstract NMR signals of 133Cs have been measured in CsI, CsBr, CsCl, Cs2CO3, Cs2SO4, CsNO3 and Cs2CrO4 powders relative to a 0.5 molal aqueous solution of CsCl. Combining these results with the shielding constant of the solution, which has been determined in former measurements, the nuclear magnetic shielding of 133Cs in the crystalline powders can be given in an atomic reference scale. The theoretical values of the shielding constant of 133Cs in CsCl, CsBr and Csl agree only in the order of magnitude with the experimental ones. For 133Cs in Cs2SO4 a first-order quadrupole pattern has been observed.

True Nuclear Magnetic Shielding Constants for Members of Isoelectronic Series with 3 to 10 Electrons

1975 ◽  
Vol 53 (1) ◽  
pp. 97-99 ◽  
Author(s):  
I. Mehrotra ◽  
K. M. S. Saxena
Keyword(s):  
Correlation Effect ◽  
Magnetic Shielding ◽  
Hartree Fock ◽  
Isoelectronic Series ◽  
Shielding Constants ◽  
True Values ◽  
Correlation Corrections ◽  
Nuclear Magnetic

True values of the nuclear magnetic shielding constants are evaluated from approximate Hartree–Fock values for members of isoelectronic series with 3 to 10 electrons after making estimates of corrections due to the correlation effect. It is found that the correlation corrections are quite small and in certain cases their values turn out to be negative.

scholarly journals A study of some atomic properties for He-like selected ions

2007 ◽  
Vol 4 (2) ◽  
pp. 301-304
Author(s):  
Baghdad Science Journal
Keyword(s):  
Wave Function ◽  
Form Factor ◽  
Configuration Interaction ◽  
Diamagnetic Susceptibility ◽  
Wave Functions ◽  
Magnetic Shielding ◽  
Hartree Fock ◽  
Atomic Properties ◽  
Atomic Form Factor ◽  
He Atom

The atomic properties have been studied for He-like ions (He atom, Li+, Be2+ and B3+ions). These properties included, the atomic form factor f(S), electron density at the nucleus , nuclear magnetic shielding constant and diamagnetic susceptibility ,which are very important in the study of physical properties of the atoms and ions. For these purpose two types of the wave functions applied are used, the Hartree-Fock (HF) waves function (uncorrelated) and the Configuration interaction (CI) wave function (correlated). All the results and the behaviors obtained in this work have been discussed, interpreted and compared with those previously obtained.

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