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相关概念视频

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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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.
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The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

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The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
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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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Electron Configurations02:46

Electron Configurations

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Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
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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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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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使用基于神经网络的保利电位的自我一致的电子密度与外结构.

Aparna Gangwar1, Satya S Bulusu1, Amit Kumar Das2

  • 1Department of Chemistry, Indian Institute of Technology Indore, Simrol, Indore 453552, India.

The Journal of chemical physics
|January 15, 2025
PubMed
概括
此摘要是机器生成的。

本研究引入了一个神经网络 (NN) 方法,以准确地表示无轨密度函数理论 (OF-DFT) 中的保利潜力. 这种方法通过改进动能功能的近似来增强原子系统的电子结构计算.

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科学领域:

  • 计算物理 计算物理
  • 量子化学 是一个量子化学.
  • 材料科学 材料科学 材料科学

背景情况:

  • 无轨密度函数理论 (OF-DFT) 为电子结构计算提供了近线性缩放.
  • 在OF-DFT中的一个关键挑战是准确地表示非相互作用的动能函数.
  • 保利运动能函数及其相应的潜力仍然是重要的障碍.

研究的目的:

  • 开发一个前神经网络 (NN) 模型来表示保利潜力.
  • 通过提供强大的保利电位近似,提高OF-DFT计算的准确性.
  • 为了使原子系统的量子力学计算更加有效.

主要方法:

  • 一个前神经网络被训练来预测使用电子密度网格作为输入的保利电位.
  • 基于NN的保利潜力与霍恩伯格-科恩变量原理相结合.
  • 非相互作用的动能是通过结合NN衍生的保利动能和·泽克尔动能来计算的.

主要成果:

  • 该NN方法成功地产生了具有精确原子外结构的自相一致的辐射密度.
  • 在较小的原子中观察到高精度,在较大的原子中观察到一些偏差.
  • 该方法有效地计算了保利电位和动能,而不需要函数导数.

结论:

  • 神经网络提供了一个强大的工具,用于近似复杂的功能在OF-DFT.
  • 这项工作在应用机器学习以提高OF-DFT准确性和效率方面取得了重大进展.
  • 开发的方法为原子系统中改进的量子力学计算提供了实用途径.