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相关概念视频

Diamagnetic Shielding of Nuclei: Local Diamagnetic Current01:14

Diamagnetic Shielding of Nuclei: Local Diamagnetic Current

804
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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Plane Electromagnetic Waves II01:29

Plane Electromagnetic Waves II

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Consider a plane wavefront traveling in position x-direction with a constant speed. This wavefront can be utilized to obtain the relationship between electric and magnetic fields with the help of Faraday's law.
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π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

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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,...
1.0K
Magnetic Field due to Moving Charges01:23

Magnetic Field due to Moving Charges

8.3K
A stationary charge creates and interacts with the electric field, while a moving charge creates a magnetic field.
Consider a point charge moving with a constant velocity. Like the electric field, the magnetic field at any point is directly proportional to the magnitude of the charge and inversely proportional to the square of the distance between the source point and the field point. However, unlike the electric field, the magnetic field is always perpendicular to the plane containing the line...
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Plane Electromagnetic Waves I01:30

Plane Electromagnetic Waves I

3.6K
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.
The EM field is assumed...
3.6K
Propagation Speed of Electromagnetic Waves01:30

Propagation Speed of Electromagnetic Waves

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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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相关实验视频

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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Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks

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对固体中的磁屏蔽的相对论效应:在平面波代码中计算第一原理.

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
PubMed
概括

这项研究为固体中的磁屏蔽计算引入了相对论修正,提高了重元素的精度. 这种新方法提高了对III-V半导体等材料的预测.

科学领域:

  • 固态物理 固态物理
  • 量子化学是一种量子化学.
  • 计算材料科学 计算材料科学

背景情况:

  • 使用平面波的密度函数理论 (DFT) 对较轻的元素是准确的.
  • 对于较重的原子,相对论效应变得显著,限制了DFT的准确性.
  • 精确的磁屏蔽计算对于理解材料特性至关重要.

研究的目的:

  • 实现和推导零级正规近似 (ZORA) 对磁屏蔽的相对论修正.
  • 为了提高含有重原子的材料中的磁屏蔽计算的准确性.
  • 为材料科学研究提供强大的计算工具.

主要方法:

  • 在DFT中推导和实现ZORA相对论术语.
  • 包括外部磁场和内部核磁双极.
  • 在平面波基集和周期边界条件中的应用.
  • 使用开源的Abinit代码进行计算.

主要成果:

  • 成功实现了ZORA校正的磁性屏蔽计算.
  • 证明了各种系统中磁屏蔽的准确预测.
  • 在重原子-轻原子系统上验证了该方法,特别是像AlSb.这样的III-V半导体.
关键词:
计算和建模的计算和建模密度函数理论密度函数理论磁性屏蔽是一种磁性屏蔽.固态NMR是一种固态NMR.

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Last 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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结论:

  • 对于重元素,ZORA相对论调整显著改善了磁屏蔽计算.
  • 实施的方法为研究各种固态材料的磁性特性提供了可靠的框架.
  • 这一进步对了解半导体和其他具有重构件的材料特别有益.