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相关概念视频

Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

957
Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
957
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

911
In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
911
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

1.1K
Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the...
1.1K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

1.0K
Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
1.0K
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

1.3K
The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved...
1.3K
Valence Bond Theory02:42

Valence Bond Theory

8.5K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.5K

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Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
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旋转轨道合的电流密度功能框架:扩展到周期系统

Yannick J Franzke1, Christof Holzer2

  • 1Otto Schott Institute of Materials Research, Friedrich Schiller University Jena, Löbdergraben 32, 07743 Jena, Germany.

The Journal of chemical physics
|May 8, 2024
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概括
此摘要是机器生成的。

旋转轨道合需要新的元概括梯度近似,包括当前密度. 本研究概括了周期系统的旋转轨道电流密度函数理论,影响了材料性质的计算.

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科学领域:

  • 量子化学 是一个量子化学.
  • 凝聚物质物理学 凝聚物质物理学
  • 材料科学 材料科学 材料科学

背景情况:

  • 旋转轨道合 (SOC) 对于理解材料中的电子性质至关重要.
  • 基本状态中的电流密度需要先进的密度功能近似.
  • 现有的元泛化梯度近似 (元GGA) 并不能完全解释SOC诱导的电流密度.

研究的目的:

  • 为了概括旋转轨道电流密度函数理论 (SOC-CDFT) 的形式主义.
  • 将形式主义扩展到任意尺寸的非磁性和磁性周期系统.
  • 实现用于计算几何梯度和应力张量的分析导数.

主要方法:

  • 概括元概括梯度近似以包括当前密度.
  • 周期系中旋转轨道电流密度函数理论的形式主义的发展.
  • 用于几何优化和应力张量计算的分析导数的实现.

主要成果:

  • 一般化的SOC-CDFT形式主义适用于周期系统.
  • 分析衍生工具能够有效地计算结构性质.
  • 量化了电流密度对带间隙,格子常数,磁过渡和Rashba分裂的影响.

结论:

  • 开发的SOC-CDFT可以更准确地描述周期系中的电子属性.
  • 电流密度在各种材料特性中起着重要作用,有时超过标准DFT近似值之间的差异.
  • 这项工作为研究凝聚物质系统中的SOC效应提供了一个强大的理论框架.