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相关概念视频

X-ray Crystallography02:18

X-ray Crystallography

24.2K
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...
24.2K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

32.8K
Overview of Molecular Orbital Theory
32.8K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

45.1K
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.
45.1K
Graphing the Wave Function01:13

Graphing the Wave Function

2.1K
Consider the wave equation for a sinusoidal wave moving in the positive x-direction. The wave equation is a function of both position and time. From the wave equation, two different graphs can be plotted.
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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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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

27.9K
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...
27.9K

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相关实验视频

Updated: Sep 12, 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

Published on: April 24, 2018

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逆转X射线受约束波函数方程:在X射线数据基础上开发交换相关函数的第一步.

Alessandro Genoni1, Maurizio Sironi2

  • 1Dipartimento di Chimica, Materiali e Ingegneria Chimica 'Giulio Natta' Politecnico di Milano Via Mancinelli 7 20131Milano Italy.

Journal of applied crystallography
|August 6, 2025
PubMed
概括

制X射线波函数 (XRW) 方法通过使用X射线数据来改进电子密度,为开发新的密度函数理论 (DFT) 交换相关函数提供了洞察力.

关键词:
在X射线中,受约束的波函数是X射线.制的X射线波函数的X射线.密度函数理论密度函数理论电子密度 的电子密度.交换相关函数的交换函数.轨道平均潜在的潜力.量子晶体学是一种量子晶体学.

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Applying X-ray Imaging Crystal Spectroscopy for Use as a High Temperature Plasma Diagnostic
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Biochemical and Structural Characterization of the Carbohydrate Transport Substrate-binding-protein SP0092
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相关实验视频

Last Updated: Sep 12, 2025

Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography
11:48

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Applying X-ray Imaging Crystal Spectroscopy for Use as a High Temperature Plasma Diagnostic
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科学领域:

  • 量子晶体学 量子晶体学
  • 计算化学的计算化学
  • 材料科学 材料科学 材料科学

背景情况:

  • 制X射线波函数 (XRW) 方法通过X射线衍射数据来确定波函数.
  • 这种方法捕捉了电子相关性和极化效应,产生一致的电子分布.
  • 准确的交换相关性 (xc) 函数对于密度函数理论 (DFT) 的准确性至关重要.

研究的目的:

  • 研究使用X射线衍射数据作为XRW计算中的限制因素所产生的扰动潜力.
  • 探索 XRW 方法在开发 DFT 新的 xc 函数的潜力.
  • 为了第一次想象这些扰动潜力.

主要方法:

  • 在受限制的Hartree-Fock级别进行了XRW计算.
  • 理论或实验性X射线结构因素被用作约束.
  • 扰动潜力通过轨道平均潜力反转得到.

主要成果:

  • 预先的扰动潜能被成功地提取和可视化.
  • 该研究分析了这些潜力的特征和局限性.
  • 这些发现证明了使用XRW用于xc功能开发的可行性.

结论:

  • 通过结合实验性X射线数据,XRW方法显示了开发改进的xc函数的前景.
  • 可视化扰动潜能为理解电子密度精细化提供了一条新的途径.
  • 进一步的研究可以利用XRW进行更准确,更可靠的DFT计算.