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相关概念视频

Electronic Structure of Atoms02:28

Electronic Structure of Atoms

21.0K

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...
21.0K
Electron Configurations02:46

Electron Configurations

16.3K
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,...
16.3K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.0K
Molecular Orbital Energy Diagrams
19.0K
Electron Configuration of Multielectron Atoms03:26

Electron Configuration of Multielectron Atoms

38.9K
The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
38.9K
The Aufbau Principle and Hund's Rule03:02

The Aufbau Principle and Hund's Rule

46.0K
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...
46.0K
Periodic Classification of the Elements04:00

Periodic Classification of the Elements

45.1K
The periodic table arranges atoms based on increasing atomic number so that elements with the same chemical properties recur periodically. When their electron configurations are added to the table, a periodic recurrence of similar electron configurations in the outer shells of these elements is observed. Because they are in the outer shells of an atom, valence electrons play the most important role in chemical reactions. The outer electrons have the highest energy of the electrons in an atom...
45.1K

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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定期电子结构模拟的原子分解.

Luna Zamok1, Janus J Eriksen1

  • 1DTU Chemistry, Technical University of Denmark, Kemitorvet Bldg. 206, 2800 Kgs., Lyngby 2800, Denmark.

The journal of physical chemistry. A
|December 24, 2024
PubMed
概括

我们开发了一种新的理论,用Kohn-Sham密度函数理论将周期系统的模拟划分为原子贡献. 这种方法可稳定地揭示局部电子结构特征和电荷极化. 关键词:密度函数理论,电子结构,电荷极化.

科学领域:

  • 计算化学是一种计算化学.
  • 材料科学是一种材料科学.
  • 固态物理 固态物理

背景情况:

  • 在周期系统中精确划分电子结构对于理解材料特性至关重要.
  • 现有的方法可能难以稳定和直观地解释当地特征.

研究的目的:

  • 提出一种新的理论,用于将周期和固态系统的模拟分成物理上健全的原子贡献.
  • 改进对电子结构中局部特征和电荷偏振的分析.

主要方法:

  • 该理论利用了晶体高斯式轨道的空间局部线性组合.
  • 与基础函数分布方法相比,它可以更强大,更直观地暴露本地特征.

主要成果:

  • 计算了分子聚合物和晶体聚合物的分解凝聚能.
  • 从理论中得出的原子性质与预期的电荷极化很好地对齐.
  • 这种方法提供了比单独的部分电荷和马德隆格能量更清晰的解释.

结论:

  • 新理论提供了一种强大而直观的方法来分析周期系中的原子贡献.
  • 它增强了对电荷偏振和局部电子结构的理解.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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  • 这一进步对于固态化学和物理中的模拟非常有价值.