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The Quantum-Mechanical Model of an Atom02:45

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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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Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
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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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To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the...
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量子化学 - 从第一步到线性缩放电子结构方法.

Daniel Graf1, Viktoria Drontschenko1, Alexandra Stan-Bernhardt1

  • 1Theoretical Chemistry, Department of Chemistry, Ludwig-Maximilians-Universität München (LMU Munich), D-81377 München, Germany.

Pure and applied chemistry. Chimie pure et appliquee
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概括

本研究回顾了量子化学的历史,重点是对施罗丁格方程的近似和方法,以克服更大的系统的计算缩放挑战. 它还探讨了反应网络探索的未来方向.

关键词:
密度函数理论密度函数理论电子结构理论 电子结构理论量子化学是一种量子化学.量子科学和技术 量子科学和技术反应网络的探索反应网络的探索波函数理论 波函数理论

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科学领域:

  • 量子化学 是一个量子化学.
  • 计算化学的计算化学

背景情况:

  • 量子化学的发展可以追溯到早期的原子模型和施罗丁格方程.
  • 由于计算成本的扩展,对施罗丁格方程的高效近似非常重要.

研究的目的:

  • 提供量子化学的历史概述.
  • 讨论克服量子化学计算缩放问题的方法.
  • 探索反应网络探索的未来方向.

主要方法:

  • 量子化学里程碑的历史审查.
  • 讨论解决缩放问题的计算技术.
  • 对反应网络分析的探索.

主要成果:

  • 自19世纪以来,量子化学已经发生了显著的进化.
  • 对于计算解决施罗丁格方程来说,近似是必不可少的.
  • 减轻计算成本扩展的技术正在积极研究.

结论:

  • 量子化学需要高效的近似来处理复杂的系统.
  • 克服计算扩展是推动该领域发展的关键.
  • 反应网络探索是一个有希望的未来途径.