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相关概念视频

Electronic Structure of Atoms02:28

Electronic Structure of Atoms

21.1K

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...
21.1K
Electron Behavior01:09

Electron Behavior

8.0K
Electrons are negatively charged subatomic particles attracted to and orbit around the positively-charged nucleus of an atom. They reside in spaces associated with energy levels called shells and are further organized into subshells and orbitals within each shell.
Electrons Orbit the Nucleus
Electrons are found in specific locations outside of the nucleus. The shell in which an electron resides indicates the general energy level of the electron: those closer to the nucleus have less energy,...
8.0K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

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Molecular Orbital Energy Diagrams
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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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MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.3K
The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

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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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相关实验视频

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1,3,5-Triphenylbenzene and Corannulene as Electron Receptors for Lithium Solvated Electron Solutions
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精确的理论应用于原子.

Hiroshi Nakatsuji1, Hiroyuki Nakashima1

  • 1Quantum Chemistry Research Institute, Kyoto Technoscience Center 16, 14 Yoshida Kawaramachi, Sakyo-ku, Kyoto 606-8305, Japan.

Journal of chemical theory and computation
|September 3, 2024
PubMed
概括

自由补充 (FC) 理论通过解决缩放的施罗丁格方程 (SSE) 来准确计算原子的特性. 这种方法为波函数,能量和密度提供了精确的解决方案,验证了原子系统的FC理论.

科学领域:

  • 量子化学 是一个量子化学.
  • 原子物理 原子物理
  • 计算化学计算化学

背景情况:

  • 施罗丁格方程 (SE) 在变量计算中提出了分歧挑战.
  • 准确的原子属性计算需要精确的波函数和能量.
  • 原子,一个三电子系统,作为理论方法的基准.

研究的目的:

  • 应用自由补充 (FC) 理论来解决原子的缩放式施罗丁格方程 (SSE).
  • 为了计算精确的波函数,能量和原子的基本和兴奋状态的特性.
  • 验证FC理论在获得原子系统的精确解决方案方面的有效性.

主要方法:

  • 利用自由补充 (FC) 理论来解决缩放的施罗丁格方程 (SSE).
  • 在变量计算中使用"正确"的缩放函数g = 1 - exp(-γr).
  • 执行了FC理论的第八阶计算,以获得高精度.

主要成果:

  • 获得了基本上精确的SSE解决方案,相当于SE.
  • 计算了原子双重S和P状态的精确能量,自旋密度,电子密度和尖端值.
  • 结果显示与实验和既定的理论价值观有很好的一致性.

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结论:

  • 自由补充 (FC) 理论为解决缩放的施罗丁格方程 (SSE) 提供了一种有效而准确的方法.
  • 选择"正确"的缩放函数对于获得准确的结果至关重要.
  • 这项研究证明了精确理论在为原子结构和属性提供精确解决方案方面的力量.