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相关概念视频

Electronic Structure of Atoms02:28

Electronic Structure of Atoms

28.1K

An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
28.1K
Electron Orbital Model01:18

Electron Orbital Model

71.7K
Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
71.7K
Atomic Orbitals02:44

Atomic Orbitals

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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.
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

48.2K
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 the dxy,...
48.2K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

45.3K
VSEPR Theory for Determination of Electron Pair Geometries
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Molecular Models02:00

Molecular Models

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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.
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相关实验视频

Updated: Jan 18, 2026

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
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Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

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精确的F12电子结构模型的更苗条的双胞胎.

Samuel R Powell1, Kshitijkumar A Surjuse1, Bimal Gaudel1

  • 1Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24060, United States.

Journal of chemical theory and computation
|September 10, 2025
PubMed
概括

新的双元参数通过减少基础集不完整性误差 (BSIE) 来改进高阶F12方法. 这种优化增强了结合集群F12计算中的相关性能量,特别是在专门的基础集合中.

科学领域:

  • 量子化学 是一个量子化学.
  • 计算化学计算化学
  • 理论化学 理论化学

背景情况:

  • 斯莱特型双长度尺度对于F12方法至关重要.
  • 现有的参数优化为第二阶的Møller-Plesset F12不适合更高阶的F12方法.

研究的目的:

  • 开发和报告高阶F12方法的新双质参数.
  • 为了减少相关的能源计算中的基础设置不完整性错误 (BSIE).

主要方法:

  • 对F12方法的双重参数进行重新优化.
  • 在结合集群单项和双项F12 (CCSD(2) -F12计算中的应用.
  • 与传统和F12优化的基础集 (例如cc-pVXZ-F12) 的比较.

主要成果:

  • 新的参数显著降低了绝对关联能量的BSIE.
  • 这种改善在基础集合中较大的枢机数时更为明显.
  • 对于相对能量,特别是原子化能量和电离潜力,BSIE的实质性减少被观察到.

结论:

  • 对于高阶F12方法,重新优化的双质参数是推的.

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  • 这包括结合集群F12和跨相关F12方法.
  • 这些发现提高了使用F12技术进行量子化学计算的准确性.