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.

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.

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).

Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models

2007 ◽  
Vol 126 (3) ◽  
pp. 034510 ◽  
Author(s):  
Jacob Kongsted ◽  
Christian B. Nielsen ◽  
Kurt V. Mikkelsen ◽  
Ove Christiansen ◽  
Kenneth Ruud
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Liquid Water ◽  
Magnetic Shielding ◽  
Shielding Constants ◽  
Nuclear Magnetic
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