Nuclear Magnetic Shielding Constants and X‐Ray Atomic Scattering Factors for Two‐, Three‐, and Four‐Electron Systems by Means of Analytic Hartree—Fock Wavefunctions

1963 ◽  
Vol 39 (10) ◽  
pp. 2590-2593 ◽  
Author(s):  
M. L. Rustgi ◽  
P. Tiwari
Keyword(s):  
Magnetic Shielding ◽  
Electron Systems ◽  
X Ray ◽  
Hartree Fock ◽  
Shielding Constants ◽  
Atomic Scattering ◽  
Nuclear Magnetic

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).

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.

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 Variational Calculation of Lithium-Like Ions from B+2 to N+4 Using β-Type Roothaan–Hartree–Fock Wavefunction

2021 ◽  
Vol 66 (8) ◽  
pp. 684
Author(s):  
Hamid Al-Jibbouri
Keyword(s):  
Diamagnetic Susceptibility ◽  
Variational Calculation ◽  
Basis Set ◽  
Magnetic Shielding ◽  
Electron Systems ◽  
Position Space ◽  
X Ray ◽  
Hartree Fock ◽  
Electronic Densities ◽  
The One

Within the KaKB, KaLa, and KBLa shells in the position space, the properties of a series of three-electron systems, for instance, B+2, C+3, and N+4 ions, have been studied. This required the partitioning of the two-particle space-spin density and was explicit for the Hartree–Fock description which have been proposed by considering a basis set based on single-zeta B-type orbitals (BTOs). The one- and two-body radial electronic densities R(r1), R(r1, r2), moments ⟨rn1⟩, X-ray form factor F(s), nucleus density R(0), nuclear magnetic shielding constant qd, and the diamagnetic susceptibility бs in the position space are reported. Our results are realized via the Mathematica program and compared with previous theoretical values in the literature.

Properties and Interactions of Lanthanides: Interactions with External Fields

1972 ◽  
Vol 50 (12) ◽  
pp. 1411-1414 ◽  
Author(s):  
K. M. S. Saxena ◽  
S. Fraga
Keyword(s):  
Magnetic Shielding ◽  
External Fields ◽  
Neutral Atoms ◽  
Hartree Fock ◽  
Positive Ions ◽  
Shielding Constants ◽  
Nuclear Magnetic

The values of the diamagnetic susceptibilities and nuclear magnetic shielding constants, calculated from numerical Hartree–Fock functions, are reported for the neutral atoms and the first three positive ions of the lanthanides.

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