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相关概念视频

Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

46.7K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
46.7K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

19.1K
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...
19.1K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

31.9K
sp3d and sp3d 2 Hybridization
31.9K
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

16.6K
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.
16.6K
Valence Bond Theory02:42

Valence Bond Theory

8.5K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.5K
Resonance02:52

Resonance

53.8K
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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Updated: Jun 14, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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对混合密度函数的有效实体空间形式主义.

Xin Jing1,2, Phanish Suryanarayana1,2

  • 1College of Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.

The Journal of chemical physics
|August 29, 2024
PubMed
概括
此摘要是机器生成的。

我们开发了一种高效的真实空间方法,用于混合密度函数理论 (DFT) 计算. 这种方法显著加快了复杂系统的计算速度,为现有方法提供了有竞争力的替代方案.

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科学领域:

  • 计算化学的计算化学
  • 材料科学 材料科学 材料科学
  • 量子力学就是量子力学.

背景情况:

  • 一般化的Kohn-Sham密度函数理论 (DFT) 对电子结构计算至关重要.
  • 混合交换-关联函数提供了更好的准确性,但在计算上可能很昂贵.
  • 现有的方法通常依赖于快速里埃变换 (FFT),这些变换具有边界条件的限制.

研究的目的:

  • 在 DFT 中为混合交换-相关函数提供一个高效的实体空间形式主义.
  • 为了实现准确和计算上具有竞争力的电子结构计算,而没有FFT限制.
  • 为具有混合功能的初始分子动力学提供一个框架.

主要方法:

  • 使用克罗尼克产品开发了实空间有限差异拉普拉斯矩阵的高效表示.
  • 实现了非选和范围分离的混合函数的形式主义.
  • 对各种系统的既定平面波代码进行验证的准确性和效率.

主要成果:

  • 实现了极具竞争力的解决方案时间,与FT计划相比,没有边界条件限制.
  • 对于实时空间方法来说,已经证明了高达数量级的加速.
  • 通过ab initio分子动力学成功应用了研究液态水结构的框架,与文献有很好的一致性.

结论:

  • 开发的实空间形式主义为混合函数的DFT计算提供了一种高效和灵活的方法.
  • 这种方法克服了基于FT的方法的局限性,特别是在边界条件方面.
  • 形式主义为准确和快速的电子结构调查和分子动力学模拟开辟了新的途径.