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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

42.4K
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 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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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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The Uncertainty Principle04:08

The Uncertainty Principle

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Werner Heisenberg considered the limits of how accurately one can measure properties of an electron or other microscopic particles. He determined that there is a fundamental limit to how accurately one can measure both a particle’s position and its momentum simultaneously. The more accurate the measurement of the momentum of a particle is known, the less accurate the position at that time is known and vice versa. This is what is now called the Heisenberg uncertainty principle. He...
23.4K
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

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The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved...
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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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相关实验视频

Updated: Jul 13, 2025

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
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Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

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通过形交叉点进行重原子道的竞争量子效应.

Wei Fang1,2, Eric R Heller2, Jeremy O Richardson2

  • 1Department of Chemistry, Fudan University Shanghai 200438 P. R. China.

Chemical science
|October 13, 2023
PubMed
概括

这项研究引入了涉及形交叉点 (CI) 的非adiabatic化学反应的新理论. 它揭示了电子转移反应中的量子道和几何相位效应之间的竞争.

科学领域:

  • 化学物理 化学物理
  • 量子化学 是一个量子化学.
  • 理论化学 理论化学

背景情况:

  • 热激活反应通常涉及克服能量障碍.
  • 标准理论在形交叉点 (CI) 失败,原因是非adiabatic效应,违反了波恩-奥本海默近似.
  • 人工智能引入了诸如道和几何相等量子效应,在模拟中经常被忽视.

研究的目的:

  • 开发半经典的过渡状态理论,用于CIs的非adiabatic反应.
  • 为了研究核量子效应,特别是道和几何相.
  • 为涉及CI的反应提供一个直观的机制.

主要方法:

  • 扩展的黄金规则即时理论用于非adiabatic道.
  • 半古典的过渡状态理论.
  • 电子结构计算的第一原则.

主要成果:

  • 开发了一种方法来描述通过CI进行非adiabatic道的方法.
  • 将该方法应用于 bis ((methylene) -adamantyl 电离子中的电子转移.
  • 观察到重原子道和几何相效应之间的显著竞争.

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All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics
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All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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相关实验视频

Last Updated: Jul 13, 2025

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All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

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结论:

  • 新的理论为CI的反应机制提供了洞察力.
  • 核量子效应在非核反应过程中起着至关重要的作用.
  • 道和几何相的相互作用在复杂的分子系统中很重要.