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相关概念视频

Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

622
In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
622
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

31.9K
sp3d and sp3d 2 Hybridization
31.9K
Atomic Orbitals02:44

Atomic Orbitals

33.4K
An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
33.4K
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
Atomic Absorption Spectroscopy: Interference01:25

Atomic Absorption Spectroscopy: Interference

717
Interference leads to systematic error in atomic absorption (AA) measurements by enhancing or diminishing the analytical signal or the background. These interferences can be grouped into three main categories: spectral interference, chemical interference, and physical interference.
Spectral interference occurs when signals from other elements or molecules overlap with the analyte signal, falsely elevating or masking the analyte's absorbance. This interference can be corrected using Zeeman,...
717
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

19.2K
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...
19.2K

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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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错误控制和自动检测参考活动空间在多体扩展完整配置交互.

Jonas Greiner1, Jürgen Gauss1, Janus J Eriksen2

  • 1Department Chemie, Johannes Gutenberg-Universität Mainz Duesbergweg 10-14, 55128 Mainz, Germany.

The journal of physical chemistry. A
|August 5, 2024
PubMed
概括

我们通过自动化主动空间选择和提高计算效率来增强多体扩展完全配置交互 (MBE-FCI) 方法. 这扩大了MBE-FCI用于准确的分子电子结构计算的适用性.

科学领域:

  • 量子化学 是一个量子化学.
  • 计算化学的计算化学
  • 电子结构理论 电子结构理论

背景情况:

  • 多体扩展全配置交互 (MBE-FCI) 方法提供了一种实现高精度电子结构计算的方法.
  • 在MBE-FCI中手动选择活动空间可以引入偏差并限制其适用性.
  • 与轨道数的不利计算缩放可以阻碍MBE-FCI的效率.

研究的目的:

  • 介绍一下广义的MBE-FCI方法的全面改进.
  • 通过自动化来减少活跃空间选择中的偏差.
  • 提高MBE-FCI的计算效率和适用性.

主要方法:

  • 自动选择参考活动空间以最大限度地减少偏差.
  • 利用紧的轨道集群作为扩张物体来规避不利的缩放.
  • 开发一种新的算法,以有效地终止具有错误控制的多体扩展.

主要成果:

  • 证明了自动化的活跃空间选择,减少了固有的偏差.
  • 通过使用紧的轨道集群,展示了改进的计算缩放.
  • 验证了一个新的算法,用于高效和错误控制的终止多体扩展.
  • 在各种分子系统和轨道表示中,成功地在预先确定的误差范围内产生相关性能量.

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Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
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Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules

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Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
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Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers

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结论:

  • 经过改进的MBE-FCI方法显著扩大了该方法的适用性.
  • 自动化的活跃空间选择和高效的扩展终止提高了准确性和可用性.
  • 开发的方法为准确的电子结构计算提供了强大的框架.