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The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

29.9K
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.
29.9K
The Uncertainty Principle04:08

The Uncertainty Principle

31.3K
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...
31.3K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

56.6K
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.
56.6K
Electron Configurations02:46

Electron Configurations

25.4K
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,...
25.4K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

48.2K
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,...
48.2K
The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

59.0K
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:
59.0K

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Updated: Jan 18, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.7K

トリプルゼータ計算からの完全基底系限界準粒子エネルギーの予測

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
まとめ
この要約は機械生成です。

軌道運動エネルギーのみを使用して、GW準粒子(QP)エネルギーにおける基底系不完全性誤差を予測する線形モデルを開発しました。この手法は、QPエネルギーを完全基底系限界に正確に外挿し、計算化学の精度を向上させます。

背景:

  • 基底系不完全性誤差(BSIE)は、GW計算において重要です。
  • 電子構造のための準粒子(QP)エネルギーの正確な予測は不可欠です。
  • 既存の外挿方法は、計算コストが高いか、不正確な場合があります。

結論:

  • 単純な線形モデルは、GW QPエネルギーのBSIEを効果的に推定します。
  • モデルは、特にガウス型およびスレーター型軌道基底系に有用な、正確なCBS外挿を提供します。
キーワード:
基底系不完全性誤差準粒子エネルギー計算化学GW近似完全基底系限界線形モデル外挿

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  • このアプローチは、標準的な外挿方法と比較して、信頼性の高いQPエネルギーを取得するための、より正確で効率的な方法を提供します。