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相关概念视频

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
25.8K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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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...
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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...
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X-ray Crystallography02:18

X-ray Crystallography

23.7K
The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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Molecular and Ionic Solids02:54

Molecular and Ionic Solids

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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
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Molecular Orbital Theory II03:51

Molecular Orbital Theory II

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Molecular Orbital Energy Diagrams
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相关实验视频

Updated: May 16, 2025

Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography
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Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography

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量子晶体学中使用多极模型进行代精炼的固态计算.

Michael Patzer1, Christian W Lehmann1

  • 1Chemische Kristallographie und Elektronenmikroskopie, Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, Mülheim an der Ruhr, 45470 North Rhine-Westphalia, Germany.

IUCrJ
|April 4, 2025
PubMed
概括
此摘要是机器生成的。

一种新的量子晶体学方法使用固态计算的理论多极参数来精确精细化电子密度. 这种在ReCrystal中实施的方法改善了分子晶体中原子的定位.

关键词:
克里斯塔尔17是什么意思这就是ReCrystal.电荷密度分析的分析.多极模型是多极的模型.量子晶体学是一种量子晶体学.固态计算的固态计算可转移的原子形状因子

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

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相关实验视频

Last Updated: May 16, 2025

Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography
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Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography

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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

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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

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科学领域:

  • 量子晶体学 量子晶体学
  • 固态化学 固态化学
  • 计算材料科学科学 计算材料科学

背景情况:

  • 准确的电子密度描述对于理解化学键和分子间相互作用至关重要.
  • 像希尔什菲尔德原子精炼 (HAR) 这样的现有方法有局限性,特别是气相近似值.
  • 可转移的形式因素方法提供了潜力,但需要仔细实施.

研究的目的:

  • 开发和验证一种新的量子晶体学精炼方法.
  • 直接从固态计算中利用理论的多极参数.
  • 为了提高电子密度精细化和分子晶体中原子定位的准确性.

主要方法:

  • 开发Python3代码ReCrystal用于代改进.
  • 使用CRYSTAL17和XD程序生成理论的多极参数.
  • 该方法应用于D/L-氨酸和西醇的分子晶体.

主要成果:

  • 该ReCrystal方法提供了与现有的可转移形式因子方法相比的精细化.
  • 精确地确定了原子在醇中的位置,与中子衍射数据有很好的一致性.
  • 证明了ReCrystal中周期性边界条件对于分子晶体精炼的有效性.

结论:

  • 开发的方法为充电密度研究提供了一个强大的替代方案,特别关注弱相互作用.
  • ReCrystal允许从高分辨率计算的衍射数据中衍生的多极参数,而无需依赖数据库.
  • 这种方法有效地将模型和实验错误分开,提高了改进可靠性.