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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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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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Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

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sp3d and sp3d 2 Hybridization
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Quantum Numbers02:43

Quantum Numbers

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It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.
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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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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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Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
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活动空间嵌入方法的一般框架,在量子计算中的应用.

Stefano Battaglia1, Max Rossmannek1,2, Vladimir V Rybkin1,3

  • 1Department of Chemistry, University of Zurich, Winterthurerstrasse 190, Zurich, 8057 Switzerland.

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概括
此摘要是机器生成的。

我们为材料科学提供了一个混合量子-经典计算框架. 这种方法准确地预测了局部电子状态的光学特性,显示了量子化学应用的前景.

关键词:
计算方法 计算方法电子结构 电子结构理论化学是一种理论化学.

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科学领域:

  • 量子计算是一种量子计算.
  • 计算化学是一种计算化学.
  • 材料科学是一种材料科学.

背景情况:

  • 混合量子-经典计算为模拟复杂的分子和周期系统提供了一种强大的方法.
  • 对材料中局部电子状态的准确建模对于理解其特性至关重要.

研究的目的:

  • 开发适用于分子和周期嵌入的混合量子-经典计算的一般框架.
  • 证明框架在预测局部电子状态的光学特性方面的能力.

主要方法:

  • 碎片和环境的轨道空间分离自由度.
  • 实施周期区分密度函数理论 (DFT) 与量子电路替代器相结合.
  • 使用变量量子自溶解器和量子运动方程算法.

主要成果:

  • 在氧化 (MgO) 中的中性氧空位的光学性能的准确预测.
  • 与最先进的 ab initio 方法相比,已证明具有竞争力的性能.
  • 与实验光发射峰值的极佳一致,尽管吸收带位置存在小差异.

结论:

  • 开发的混合量子-经典框架是研究材料中局部电子状态的可行方法.
  • 该方法显示了推动量子化学和材料科学模拟的巨大潜力.
  • 进一步精细化可以提高像吸收带这样的光谱特征的精度.