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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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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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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Molecular Orbital Theory I

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Overview of Molecular Orbital Theory
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sp3d and sp3d 2 Hybridization
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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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从精确的交换相关潜力和能量中学习局部和半局部密度函数.

Bikash Kanungo1, Jeffrey Hatch2, Paul M Zimmerman2

  • 1Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI 48109, USA.

Science advances
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概括

研究人员开发了一种基于数据的方法,使用神经网络来创建密度函数理论 (DFT) 的准确交换相关 (XC) 函数. 这种方法显著提高了总能量和密度,为未来的功能发展提供了有前途的途径.

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科学领域:

  • 计算化学计算化学
  • 材料科学 材料科学 材料科学
  • 量子力学就是量子力学.

背景情况:

  • 精确的交换关联 (XC) 函数对于密度函数理论 (DFT) 至关重要,但仍然是一个重大挑战.
  • 尽管经过数十年的发展,现有的功能分子仍在努力实现通用化学准确性.

研究的目的:

  • 提出一种新的数据驱动的学习XC函数的途径,使用精确的密度,能量和潜力.
  • 为了证明基于神经网络 (NN) 的 XC 函数的有效性.

主要方法:

  • 从精确的配置相互作用 (CI) 计算中获得精确的密度.
  • 在CI密度上通过反向DFT推导出精确的XC能量和潜力.
  • 训练了简单的基于NN的局部密度近似 (LDA) 和通用梯度近似 (GGA) 函数.

主要成果:

  • 基于NN的LDA和GGA函数显示了总能量和密度的显著改善,即使在有限的数据上进行训练.
  • 基于NN的GGA功能实现了与热化学数据集上的SCAN元GGA可比的准确性.

结论:

  • 在XC函数的建模中使用XC潜能是有希望的.
  • 这种数据驱动的方法可以为系统地为DFT开发更准确的XC函数铺平道路.