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Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

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The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
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2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

162
Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
162
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

1.7K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
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The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

42.0K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
42.0K
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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Valence Bond Theory02:45

Valence Bond Theory

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Overview of Valence Bond Theory
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Updated: Jun 11, 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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在分子中的原子核中,准确的交换相关性潜力是否是连续的?

Conrad C Moore1, Viktor N Staroverov1

  • 1Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.

Journal of chemical theory and computation
|October 1, 2024
PubMed
概括

分子中的确切交换-关联潜力是连续的,尽管在原子核附近有不连续性的初步迹象. 这一发现解决了电子结构计算中的一个令人惊的理论难题.

科学领域:

  • 量子化学 是一个量子化学.
  • 计算物理 计算物理
  • 电子结构理论 电子结构理论

背景情况:

  • 科恩-沙姆 (KS) 方法是现代电子结构理论的基石,使分子性质的实际计算成为可能.
  • KS交换相关性 (XC) 潜力是该方法的核心,但它们的确切形式和特性仍然是活跃的研究领域.
  • 电子动能密度在原子核中表现出尖的不连续性,这引发了关于精确KS电位的连续性的问题.

研究的目的:

  • 为了研究分子中原子核附近的确切交换相关潜力的行为.
  • 为了确定这些潜能是否表现出不连续性,正如动能密度的特性所暗示的那样.
  • 解决关于精确KS电位的连续性的理论模两可.

主要方法:

  • 对原子核附近相关电子量行为的分析推断.
  • 检查相互作用和非相互作用的动能密度对交换相关性潜力的贡献.
  • 对基础集极限的分析,以了解精确电位的行为.

主要成果:

  • 电子运动能量密度确实在原子核中明显不连续.
  • 使用斯莱特类型基础集推导的潜能显示了明显的跳跃不连续性.
  • 分析调查显示,在基准设定极限中,这些不连续性的取消是非常重要的.

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Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
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Last Updated: Jun 11, 2025

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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结论:

  • 准确的Kohn-Sham交换-关联潜力在原子核中是连续的.
  • 在基数计算中观察到的明显不连续性并不反映精确潜力的行为.
  • 这解决了关于分子中确切交换相关潜力的性质的理论问题.