在X射线原子形状因子建模中的新基准
1Department of Mathematics and Physics, University of Stavanger, N-4036 Stavanger, Norway.
概括
使用高斯基函数开发了X射线原子形状因子数据的准确分析表示. 这种方法精确地复制原始数据,为各种元素和数据集提供统一的方法.
科学领域:
- 晶体学和材料科学 材料科学
- 计算化学和物理计算化学和物理
背景情况:
- 准确的X射线原子形状因子数据对于结构确定和材料分析至关重要.
- 现有的数据表示可能很复杂,并且可能缺乏跨不同来源的统一分析方法.
研究的目的:
- 开发对X射线原子形状因子数据的准确和高效的分析表示.
- 为各种元素和数据集提供一种一致的形式因子建模方法.
主要方法:
- 使用逆Mott-Bethe公式作为理论基础.
- 在高斯基数函数中使用扩展来表示电子散射因子.
- 使用七种不同的已建立的形式因子表 (1968-2023) 精细化模型参数.
主要成果:
- 在复制原始X射线原子形状因子数据 (f0(s;Z)) 中实现了高精度.
- 根据数据集,开发了需要每元素6-20个高斯函数的模型.
- 证明单个函数可以准确地建模每个元素的完整数据范围.
结论:
- 斯基函数扩展为X射线原子形状因子提供了强大而准确的分析表示.
- 这种方法为科学应用提供了一种简化和统一的方式来访问和利用形式因子数据.
- 模型的准确性在很大程度上取决于最初发布的数据的准确性.
相关概念视频
X-ray Crystallography
24.0K
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...
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...
24.0K
Molecular Models
38.7K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.7K
X-ray Diffraction of Biological Samples
3.9K
X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are scattered by the electron clouds around the sample atoms. The X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are scattered by the electron clouds around the sample atoms. The X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...
3.9K
Atomic Structure
193.0K
Overview
193.0K
Atomic Radii and Effective Nuclear Charge
51.9K
The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
51.9K
Atomic Absorption Spectroscopy: Atomization Methods
593
Atomic Absorption Spectroscopy (AAS) atomizes samples through flame atomization or electrothermal atomization. Flame atomization typically involves a nebulizer and spray chamber assembly to combine the sample with a fuel–oxidant mixture, creating a fine aerosol mist that enters a burner. Typically, the fuel and oxidant are combined in an approximately stoichiometric ratio. However, for atoms that are easily oxidized, a fuel-rich mixture may be more advantageous. Only about 5% of the...
593


