Polarization nuclear magnetic shielding in an electric field

1984 ◽  
Vol 19 (4) ◽  
pp. 357-362 ◽  
Author(s):  
M. I. Volodicheva ◽  
T. K. Rebane
Keyword(s):  
Electric Field ◽  
Magnetic Shielding ◽  
Nuclear Magnetic

EFGShield — A program for parsing and summarizing the results of electric field gradient and nuclear magnetic shielding tensor calculations

2007 ◽  
Vol 85 (7-8) ◽  
pp. 496-505 ◽  
Author(s):  
Samyuktha Adiga ◽  
Dominic Aebi ◽  
David L Bryce
Keyword(s):  
Electric Field ◽  
Computer Program ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Quantum Chemical ◽  
Magnetic Shielding ◽  
Euler Angles ◽  
Chloride Dihydrate ◽  
Shielding Tensor ◽  
Nuclear Magnetic

A computer program (EFGShield) is described that simplifies and summarizes the output from electric field gradient (EFG) and nuclear magnetic shielding tensor calculations performed independently using existing quantum chemical software. In addition to summarizing tensor magnitudes according to conventions commonly used by solid-state NMR spectroscopists, the program provides Euler angles relating the orientations of the EFG and shielding tensor principal axis systems (PAS). An atomic coordinate file is generated that also contains dummy atoms representing the orientations of the EFG and shielding tensor PASs in the molecular framework. We demonstrate the functionality of the program using calculations of the chlorine EFG and shielding tensors for strontium chloride dihydrate and calcium chloride dihydrate. Several models of the chloride environment in these compounds are tested, including those where point charges are used to represent the extended three-dimensional lattices within the self-consistent charge field perturbation approach. The results highlight both the shortcomings and successes of traditional localized orbital-based basis sets in the description of the NMR properties of extended systems. We anticipate that EFGShield will be a useful tool for spectroscopists using quantum chemical software to aid in the interpretation of experimental data.Key words: quantum chemical calculations, computer program, electric field gradient tensor, quadrupolar coupling constant, nuclear magnetic shielding tensor, Euler angles, alkaline earth chloride hydrates.

Electric-field Dependence of Nuclear Magnetic Shielding and Susceptibility of Hydrogen and Hydrogen Fluoride Molecules

1979 ◽  
Vol 34 (11) ◽  
pp. 1279-1282 ◽  
Author(s):  
M. Žaucer ◽  
A. Ažman
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Field Dependence ◽  
Hydrogen Fluoride ◽  
Environmental Effects ◽  
Magnetic Shielding ◽  
Gauge Invariant ◽  
Electric Field Dependence ◽  
Nuclear Magnetic

The components of t h e tensors σ(1), σ(2) and χ(1), χ(2) which describe the linear and quadratic electric-field dependences of the nuclear magnetic shielding and susceptibility are computed for H2 and HF molecules using a gauge invariant double finite perturbation SCF approach. This approach is suitable for the discussion of intramolecular and intermolecular environmental effects and the effect of electric-field gradient is pointed out

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