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相关概念视频

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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The Uncertainty Principle04:08

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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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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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Electron Configurations02:46

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Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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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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从三次ζ计算中预测完整的基础集极限准粒子能量.

Dario Baum1, Lucas Visscher1, Arno Förster1

  • 1Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HZ Amsterdam, The Netherlands.

The journal of physical chemistry letters
|January 16, 2026
PubMed
概括
此摘要是机器生成的。

我们开发了一种线性模型来预测GW准粒子 (QP) 能量中的基础集不完整性错误,仅使用轨道动能. 这种方法准确地将QP能量推算到完整的基础设定极限,提高了计算化学的准确性.

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科学领域:

  • 计算化学计算化学
  • 量子化学 是一个量子化学.
  • 材料科学 材料科学 材料科学

背景情况:

  • 在GW计算中,基准集不完整性错误 (BSIE) 是显著的.
  • 准粒子 (QP) 能量的准确预测对于电子结构至关重要.
  • 现有的推断方法可能会在计算上昂贵或不准确.

研究的目的:

  • 开发一个简单的线性模型来估计GW QP能量中的BSIEs.
  • 为了能够准确地将QP能量推算到完整的基础集 (CBS) 极限.
  • 为了提供一个计算效率高的替代传统的抽象技术.

主要方法:

  • 使用轨道动能来预测BSIE,开发了一种线性模型.
  • 该模型为G0W0,qsGW和顶点校正的GW方法进行了参数化.
  • 参考CBS极限值是使用对10个元素分子的广泛相关性一致基准集 (TZ/6Z) 获得的.

主要成果:

  • 开发的模型实现了BSIE推断到CBS极限,对于高斯式和斯莱特式轨道基础集的20-30 meV精度.
  • 该模型允许从三倍泽塔 (TZ) 基础集进行推断.
  • 发现常用的反向线性取值方法会产生更大的错误,除非包括四倍泽塔计算.

结论:

  • 一个简单的线性模型有效地估计了GW QP能量的BSIEs.
  • 该模型提供了准确的CBS推断,特别适用于高斯式和斯莱特式轨道基础集.
  • 这种方法提供了一个更准确和更有效的方法来获得可靠的QP能量,而不是标准的外推方法.