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Related Concept Videos

Diamagnetic Shielding of Nuclei: Local Diamagnetic Current01:14

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An applied magnetic field causes the electrons present in the molecule to circulate, setting up a local diamagnetic current within the molecule. The local diamagnetic current arising from circulating sigma-bonding electrons induces a magnetic field, Blocal that opposes the applied magnetic field, B0. The effective magnetic field experienced by these nuclei is given by the difference between the applied and local magnetic fields in a phenomenon called local diamagnetic shielding. Essentially,...
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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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A stationary charge creates and interacts with the electric field, while a moving charge creates a magnetic field.
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The existence of combined electric and magnetic fields that propagate through space as electromagnetic (EM) waves is the most significant prediction of Maxwell's equations. As Maxwell's equations hold in free space, the predicted electromagnetic waves do not require a medium for their propagation. An EM wave comprises an electric field, defined as the force per charge on a stationary charge, and a magnetic field, which is the force per charge on a moving charge.
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Electromagnetic waves are consistent with Ampere's law. Assuming there is no conduction current Ampere's law is given as:
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Related Experiment Video

Updated: May 23, 2025

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
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Relativistic effects on the magnetic shielding in solids: First-principles computation in a plane wave code.

J W Zwanziger1, A R Farrant1, U Werner-Zwanziger1

  • 1Department of Chemistry, Dalhousie University, Halifax NS B3H 4R2, Canada.

Journal of Magnetic Resonance (San Diego, Calif. : 1997)
|March 11, 2025
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Summary

This study introduces relativistic corrections for magnetic shielding calculations in solids, improving accuracy for heavy elements. The new method enhances predictions for materials like III-V semiconductors.

Keywords:
Computations and modelingDensity functional theoryMagnetic shieldingSolid-state NMR

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Area of Science:

  • Solid-state physics
  • Quantum chemistry
  • Computational materials science

Background:

  • Density functional theory (DFT) with plane waves is accurate for lighter elements.
  • Relativistic effects become significant for heavier atoms, limiting DFT accuracy.
  • Accurate magnetic shielding calculations are crucial for understanding material properties.

Purpose of the Study:

  • To implement and derive Zeroth-Order Regular Approximation (ZORA) relativistic corrections for magnetic shielding.
  • To enhance the accuracy of magnetic shielding computations in materials containing heavy atoms.
  • To provide a robust computational tool for materials science research.

Main Methods:

  • Derivation and implementation of ZORA relativistic terms within DFT.
  • Inclusion of external magnetic fields and internal nuclear magnetic dipoles.
  • Application within a plane wave basis set and periodic boundary conditions.
  • Utilizing the open-source Abinit code for calculations.

Main Results:

  • Successfully implemented ZORA-corrected magnetic shielding calculations.
  • Demonstrated accurate predictions for magnetic shieldings in various systems.
  • Validated the method on heavy-atom-light-atom systems, specifically III-V semiconductors like AlSb.

Conclusions:

  • The ZORA relativistic correction significantly improves magnetic shielding calculations for heavy elements.
  • The implemented method provides a reliable framework for studying magnetic properties in diverse solid-state materials.
  • This advancement is particularly beneficial for understanding semiconductors and other materials with heavy constituents.