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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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π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.1K
Electron Orbital Model01:18

Electron Orbital Model

67.8K
Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
67.8K
Force and Potential Energy in One Dimension01:13

Force and Potential Energy in One Dimension

5.4K
Force can be calculated from the expression for potential energy, which is a function of position. The component of a conservative force, in a particular direction, equals the negative of the derivative of the corresponding potential energy with respect to the displacement in that direction. For regions where potential energy changes rapidly with displacement, the work done and force is maximum. Also, when force is applied along the positive coordinate axis, the potential energy decreases with...
5.4K
Electric Field of a Non Uniformly Charged Sphere01:22

Electric Field of a Non Uniformly Charged Sphere

1.5K
Gauss's law states that the electric flux through any closed surface equals the net charge enclosed within the surface. This law is beneficial for determining the expressions for the electric field for a particular charge distribution if the electric flux is known.
Consider a non-uniformly charged sphere, for which the density of charge depends only on the distance from a point in space and not on the direction. Such a sphere has a spherically symmetrical charge distribution. Here, the electric...
1.5K
The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

24.0K
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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相关实验视频

Updated: Jul 8, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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埃伦费斯特力场:基于电子密度函数的视角.

Aldo J Mortera-Carbonell1, Evelio Francisco2, Ángel Martín Pendás2

  • 1Departamento de Física y Química Teórica, Facultad de Química, UNAM, Ciudad de México 04510, Mexico.

The Journal of chemical physics
|December 18, 2023
PubMed
概括

埃伦费斯特力场 (EhF) 通过分析电子密度,准确地描述分子相互作用,避免虚假点. 该方法可靠地定义了各种化学系统的原子盆地和分子结构.

科学领域:

  • 量子化学 是一个量子化学.
  • 计算化学计算化学
  • 化学物理 化学物理

背景情况:

  • 埃伦费斯特力场 (EhF) 是一种理论工具,用于理解分子中的局部相互作用.
  • 传统的EhF计算方法在很远的距离上可能表现出错误的行为.
  • 对分子相互作用的准确描述对于预测化学性质和反应至关重要.

研究的目的:

  • 为了研究埃伦费斯特力场 (EhF) 的拓学,作为分子相互作用的描述器.
  • 解决和解决与以前的EhF计算方法相关的非对称病理.
  • 为了确定从电子密度获得的EhF的可靠性,用于分析分子结构.

主要方法:

  • 通过使用电子密度和减少对密度集成电子力运算符来计算EhF.
  • 从电子密度获得的EhF与从动力应力张量分散获得的EhF进行比较.
  • 在各种分子系统中分析EhF的临界点和原子盆地.

主要成果:

  • 来自电子密度的 EhF 消除了虚假的临界点,并表现出正确的非对称行为.
  • 分析揭示了化学相关的特征,如缺席的非核吸引物和检测到的H-H相互作用.
  • 与电子密度盆地相比,EhF原子盆地显示电荷较低,并且在HCN异构化中观察到分叉机制.

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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Finite Element Modelling of a Cellular Electric Microenvironment
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Finite Element Modelling of a Cellular Electric Microenvironment

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相关实验视频

Last Updated: Jul 8, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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Finite Element Modelling of a Cellular Electric Microenvironment
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Finite Element Modelling of a Cellular Electric Microenvironment

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结论:

  • 埃伦费斯特力场,当从电子密度获得时,是定义原子盆地和分子结构的可靠工具.
  • 这种方法为分子相互作用提供了准确的见解,包括应力分子和异构反应.
  • 需要进一步的数值开发来整合EhF以产生实际应用的原子力.