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相关概念视频

The Energies of Atomic Orbitals03:21

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In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
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MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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Overview of VSEPR Theory
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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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Electron Orbital Model01:18

Electron Orbital Model

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Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
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Electron Configurations02:46

Electron Configurations

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Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
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相关实验视频

Updated: Jul 8, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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强大的电子相关性来自分区密度函数理论.

Yi Shi1, Yuming Shi2, Adam Wasserman1,2

  • 1Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA.

The Journal of chemical physics
|December 12, 2023
PubMed
概括
此摘要是机器生成的。

配合多片段重叠近似 (MFOA) 的分区-DFT (PDFT) 显著减少了强相关系统中的错误. 这种新方法可以在不破坏自旋对称性的情况下改进链的计算.

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科学领域:

  • 计算化学是一种计算化学.
  • 量子力学就是量子力学.
  • 材料科学是一种材料科学.

背景情况:

  • 科恩-沙姆密度函数理论 (KS-DFT) 中的标准近似与高度相关的系统相斗争.
  • 分区-DFT (PDFT) 提供了使用碎片计算和碎片间相互作用的KS-DFT的精确重构.

研究的目的:

  • 为了抑制KS-DFT中局部密度近似 (LDA) 的典型错误,用于强相关的系统.
  • 引入和验证多片段重叠近似 (MFOA) 的分区能量在PDFT.

主要方法:

  • 将多片段重叠近似法 (MFOA) 应用于PDFT.中的分区能量.
  • 使用局部密度近似 (LDA) 进行碎片计算.
  • 在一维线性链上测试该方法.

主要成果:

  • 在强烈相关的系统中,MFOA显著抑制了LDA错误.
  • 改善了链的LDA分离曲线,与自旋不受限制的LDA可比,但保留了自旋对称性.
  • MFOA纠正LDA电子密度,捕获链中的二元化.
  • 与密度矩阵重规范化组 (DMRG) 对离散能量的定量协议,附加 1D LDA 校正.

结论:

  • MFOA是一个有前途的近似方法,可以改进强相关系系统的PDFT计算.
  • 该方法为现有的近似方法提供了一个准确和旋转对称的替代方案.
  • 进一步的细化可以带来高精度方法的定量协议.