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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 Bohr Model02:18

The Bohr Model

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Following the work of Ernest Rutherford and his colleagues in the early twentieth century, the picture of atoms consisting of tiny dense nuclei surrounded by lighter and even tinier electrons continually moving about the nucleus was well established. This picture was called the planetary model since it pictured the atom as a miniature “solar system” with the electrons orbiting the nucleus like planets orbiting the sun. The simplest atom is hydrogen, consisting of a single proton as...
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Electron Orbital Model01:18

Electron Orbital Model

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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...
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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...
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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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Electron Behavior01:09

Electron Behavior

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Electrons are negatively charged subatomic particles attracted to and orbit around the positively-charged nucleus of an atom. They reside in spaces associated with energy levels called shells and are further organized into subshells and orbitals within each shell.
Electrons Orbit the Nucleus
Electrons are found in specific locations outside of the nucleus. The shell in which an electron resides indicates the general energy level of the electron: those closer to the nucleus have less energy,...
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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电子密度的经济模型

Ellena K G Black1, Peter M W Gill1

  • 1School of Chemistry, University of Sydney, Camperdown, NSW 2006, Australia.

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概括
此摘要是机器生成的。

一个新的理论框架通过将它们分解为基函数产物来模型分子电子密度. 这种方法使用受约束最小平方近似和代优化来准确的密度建模.

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科学领域:

  • 计算化学的计算化学
  • 量子化学 是一个量子化学.
  • 理论化学 理论化学

背景情况:

  • 对分子电子密度的准确建模对于理解化学性质和反应至关重要.
  • 对于复杂的分子系统,现有的方法可能会面临效率和准确性方面的挑战.

研究的目的:

  • 引入一种新的理论框架,用于精确建模分子电子密度.
  • 为密度近似和参数优化开发一种高效的计算方法.

主要方法:

  • 总分子电子密度分解为基础函数产物的贡献.
  • 在量身定制的本地基础上应用受约束最小平方近似.
  • 扩张系数和拉格朗奇乘数的直接解决方案.
  • 可调节的非线性参数的代优化.

主要成果:

  • 对膨胀系数和拉格朗奇乘数的直接解决方案的演示.
  • 介绍了一种用于优化非线性参数的代方法.
  • 讨论来自宁cc-pVTZ基础集的示例产品.

结论:

  • 拟议的理论框架为分子电子密度建模提供了一种新的,可能更有效的方法.
  • 该方法为准确的密度近似提供了直接解决方案和代优化策略.
  • 这项工作为计算量子化学的进一步发展奠定了基础.