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Molecular Orbital Theory I02:35

Molecular Orbital Theory I

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Overview of Molecular Orbital Theory
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Molecular Orbital Theory II03:51

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Molecular Orbital Energy Diagrams
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Hybridization of Atomic Orbitals II03:35

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sp3d and sp3d 2 Hybridization
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Hybridization of Atomic Orbitals I03:24

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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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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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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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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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消除轨道依赖性以提高交换相关性功能准确性

H Francisco1, Antonio C Cancio2, S B Trickey3

  • 1Quantum Theory Project, Dept. of Physics, University of Florida, Gainesville, Florida 32611, United States.

The journal of physical chemistry. A
|October 27, 2025
PubMed
概括

超一般化梯度近似 (MVS) 函数的脱轨,与之前的假设相反,意外地提高了固体的精度. 当计算是自相一致的,当强制执行第二阶梯度扩张合规时,这种改进会得到增强.

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科学领域:

  • 量子化学 是一个量子化学.
  • 计算材料科学科学 计算材料科学
  • 密度函数理论 密度函数理论

背景情况:

  • 脱轨化旨在用显式密度依赖来取代函数中的轨道依赖.
  • 超一般化梯度近似变得非常简单 (MVS) 函数是一个超GGA函数.
  • 之前的研究表明,MVS的脱轨改进可以改善分子计算,但不能改善固态计算.

研究的目的:

  • 在固态系统中重新评估MVS脱轨道化性能.
  • 为了研究脱轨化改善MVS功能准确性的条件.
  • 探索自相一致的计算和梯度扩张合规性对外轨道化MVS性能的影响.

主要方法:

  • 对固态系统进行了自我一致的计算.
  • 将脱离轨道的MVS功能性能与母MVS功能性能进行比较.
  • 分析除轨道化MVS的行为,并没有第二阶梯度扩张合规性.

主要成果:

  • 发现,MVS的脱轨道化可以提高固态系统的准确性,当计算以自我一致的方式执行时.
  • 在缺乏d状态或过渡金属的系统中,这种改善更为明显.
  • 强制执行第二阶梯度扩张合规性改进了改进,表明了去轨道化MVS的独特行为.

结论:

  • 与先前的假设相反,脱轨可以提高固体MVS函数的准确性.
  • 自相一致的计算对于观察这种改善至关重要.
  • 脱轨 MVS 的行为不同于其他脱轨的元-GGA 函数,特别是在强制执行梯度扩张合规时.