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相关概念视频

Quantum Numbers02:43

Quantum Numbers

34.9K
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.
34.9K
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.
42.5K
Graphing the Wave Function01:13

Graphing the Wave Function

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Consider the wave equation for a sinusoidal wave moving in the positive x-direction. The wave equation is a function of both position and time. From the wave equation, two different graphs can be plotted.
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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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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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Updated: Jul 19, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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访问周期系统的频段结构计算中的位置空间波函数――一维,二维和三维量子问题的通用,适应的Numerov实现.

Jakob Gamper1, Florian Kluibenschedl1,2, Alexander K H Weiss3

  • 1University of Innsbruck, Theoretical Chemistry Division Institute of General Inorganic and Theoretical Chemistry, Center for Chemistry and Biomedicine, Innrain 80-82, A-6020 Innsbruck, Austria.

The journal of physical chemistry letters
|August 11, 2023
PubMed
概括

一种新的Numerov方法准确计算量子系统带结构和状态函数. 这种方法提供了详细的位置空间信息,对于复杂的系统和光学网格来说是可靠的.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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科学领域:

  • 计算物理 计算物理
  • 量子力学就是量子力学.
  • 材料科学 材料科学 材料科学

背景情况:

  • 确定带结构对于理解周期量子系统至关重要.
  • 现有的方法可能缺乏效率或全面的输出.
  • 准确的状态函数和概率密度对于量子模拟至关重要.

研究的目的:

  • 介绍一个通用的,适应的Numerov实现,用于计算带结构.
  • 为了能够同时确定状态函数和概率密度.
  • 为量子系统分析提供强大的数值工具.

主要方法:

  • 在每个动量空间点的位置空间中数量解决施罗丁格方程.
  • 使用一个通用和适应的Numerov算法.
  • 与可分析解决的克罗尼格-佩尼模型进行基准测试.

主要成果:

  • Numerov框架成功地确定了1D,2D和3D系统的带结构.
  • 该方法本质上提供了准确的状态函数和概率密度.
  • 对于复杂的测试套件和2D光学网格模型,可以获得可靠的估计.

结论:

  • 适应的Numerov方法是量子系统分析的可靠和多功能工具.
  • 这种方法提供了对周期系中电子属性的全面了解.
  • 该方法在量子计算等领域有潜在的应用.