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相关概念视频

Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
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Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

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According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
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The Energies of Atomic Orbitals03:21

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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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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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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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通过重建伪价值电子密度来加速嵌入潜力优化.

Ziyang Wei1, Jan-Niklas Boyn1, John Mark P Martirez2

  • 1Department of Mechanical and Aerospace Engineering Princeton University, Princeton, New Jersey 08544-5263, United States.

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概括
此摘要是机器生成的。

密度功能嵌入理论 (DFET) 可以使用伪价值仅 (PVO) 电子密度来加速. 这种方法可以加快化学反应的计算速度,同时保持高精度,使DFET更高效.

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科学领域:

  • 计算化学的计算化学
  • 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:

  • 密度功能嵌入理论 (DFET) 提高了电子结构计算在局部区域的准确性.
  • 对于DFET,优化有效潜力 (OEP) 过程由于核附近的复杂潜力而具有计算密集性.
  • 现有的DFET应用包括催化,溶液中的反应和表面科学.

研究的目的:

  • 开发一种更有效的方法来构建DFET中的嵌入潜力 (V_emb).
  • 评估DFET中仅使用伪价值 (PVO) 电子密度的准确性和计算速度.
  • 在代表性化学系统上测试PVO-DFET方法.

主要方法:

  • 在投影机增强波 (PAW) 形式主义中实现了伪价值 (PVO) 电子密度近似.
  • 使用PVO密度重建总电子密度以近似计算嵌入潜力 (V_emb).
  • 测试了PVO-DFET方法在Cu上的H2吸附,在Pt上的H2O吸附和在水中的[Ca2+-SO42-]离子对形成.

主要成果:

  • 与精确导数 (ED) 方法相比,PVO近似实现了高精度,误差仅为~10-70 meV.
  • 观察到V_emb生成的显著加速:Cu的20倍和Pt系统的5倍.
  • 核心区域以外的基于PVO和ED的V_emb之间的小空间差异解释了保留的准确性.

结论:

  • PVO-DFET提供了一个计算效率高的替代方案,用于在DFET中构建嵌入潜力.
  • 这种方法的准确性与传统的DFET相美,使其适用于复杂的化学系统.
  • 当V_emb计算是主要的瓶时,PVO-DFET特别有利.