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相关概念视频

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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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,...
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Electron Configuration of Multielectron Atoms03:26

Electron Configuration of Multielectron Atoms

55.5K
The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
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Molecular Orbital Theory II03:51

Molecular Orbital Theory II

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Molecular Orbital Energy Diagrams
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The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

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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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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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Updated: Sep 19, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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描述超出大活性空间的动态电子相关性.

Yinxuan Song1, Yifan Cheng2, Haibo Ma3

  • 1School of Environmental Science and Engineering, Shandong University, 72 Binhai Road, Qingdao 266237, China.

Physical chemistry chemical physics : PCCP
|June 6, 2025
PubMed
概括
此摘要是机器生成的。

在大型,高度相关的系统中准确计算电子相关性是具有挑战性的. 本综述对动态相关性的先进方法进行了分类,有助于未来的多参考计算.

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相关实验视频

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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科学领域:

  • 量子化学是一种量子化学.
  • 计算物理学的计算物理.

背景情况:

  • 对于大型,强烈相关的系统,电子相关性计算面临着重大的理论和计算障碍.
  • 关键的挑战包括处理广泛的活跃空间中的静态相关性和来自外部空间的动态相关性.

研究的目的:

  • 系统地审查和分析超出大型活动空间的动态相关性最先进的方法.
  • 专注于避免高阶低密度矩阵的计算成本的方法.
  • 将这些先进技术分为七个不同的类别.

主要方法:

  • 对现有和新兴方法的全面审查和分类.
  • 根据他们对动态相关性的方法,将技术分为七个不同的组.
  • 一个关于计算氧化 (NdO) 的潜在能量曲线的案例研究,以证明其实际应用和性能.

主要成果:

  • 已经确定并分析了七个不同的类别的动态相关联的先进方法.
  • 该研究提供了对氧化 (NdO) 分子的实用案例研究,说明了方法的性能.
  • 这些发现为克服电子相关性计算中的计算负担提供了洞察力.

结论:

  • 审查的方法提供了解决大型强相关系系统中的动态相关性的途径.
  • 预计这项工作将指导未来的多参考计算,并刺激新方法的开发.
  • 突出了在多参考计算中的广泛活动空间的专业技术.