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Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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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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Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
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Atomic Orbitals02:44

Atomic Orbitals

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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

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sp3d and sp3d 2 Hybridization
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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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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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全电子BSE@GW方法与数值原子中心轨道用于扩展周期系统.

Ruiyi Zhou1, Yi Yao1,2, Volker Blum2,3

  • 1Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.

Journal of chemical theory and computation
|January 14, 2025
PubMed
概括
此摘要是机器生成的。

我们为周期系统在GW级 (BSE@GW) 提供了贝特-萨尔佩特方程的全电子实现. 这种方法增强了使用数值原子中心轨道的扩展材料中电子性质的研究.

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科学领域:

  • 凝聚物质物理学 凝聚物质物理学
  • 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:

  • 格林的函数理论是一种强大的多体方法.
  • BSE@GW形式主义在物理学和化学中越来越多地使用.
  • 扩展系统需要一个全电子实现.

研究的目的:

  • 开发和展示一种新的BSE@GW形式主义的全电子实现.
  • 将这种方法适应于延长周期系统.
  • 为了证明其数值实现和收性质.

主要方法:

  • 开发了一个全电子的BSE@GW形式主义.
  • 使用了数值原子中心轨道基础集.
  • 在基准集和Brillouin区域采样上进行了收测试.

主要成果:

  • 成功实现了周期系统的全电子BSE@GW方法.
  • 在数值参数方面证明了趋同.
  • 提供了原则证明示例,将新方法与现有形式主义进行比较.

结论:

  • 新的全电子BSE@GW方法是研究延长周期系统的可行方法.
  • 实施显示出良好的收性质.
  • 这项工作促进了材料的先进电子结构计算.