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相关概念视频

MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.6K
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...
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Molecular Orbital Theory I02:35

Molecular Orbital Theory I

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Overview of Molecular Orbital Theory
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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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Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

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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...
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Electric Field Inside a Conductor01:20

Electric Field Inside a Conductor

6.0K
When a conductor is placed in an external electric field, the free charges in the conductor redistribute and very quickly reach electrostatic equilibrium. The resulting charge distribution and its electric field have many interesting properties, which can be investigated with the help of Gauss's law.
Suppose a piece of metal is placed near a positive charge. The free electrons in the metal are attracted to the external positive charge and migrate freely toward that region. This region then...
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相关实验视频

Updated: Jul 16, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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在密度矩阵函数理论中,对开放系统的自相一致的场域方法.

Marinela Irimia1, Jian Wang2

  • 1International School, Huzhou University, Zhejiang, China.

Journal of computational chemistry
|September 13, 2023
PubMed
概括

本研究介绍了一种先进的密度矩阵函数理论方法,用于计算电子相关性. 新的方法使用费米 - 迪拉克分布有效地确定轨道占用数,提高分子系统的计算精度.

科学领域:

  • 量子化学 是一个量子化学.
  • 计算物理 计算物理
  • 材料科学 材料科学 材料科学

背景情况:

  • 精确计算电子相关性对于预测分子性质至关重要.
  • 现有的方法在与系统大小相适应的扩展方面经常面临计算挑战.
  • 密度矩阵函数理论为电子结构计算提供了一个有希望的替代方案.

研究的目的:

  • 扩展无限制的Hartree-Fock方法用于对应能量的计算.
  • 在密度矩阵函数理论中开发一种高效准确的计算方法.
  • 为了研究对应的热性累积函数的应用.

主要方法:

  • 扩展不受限制的哈特里-福克方法.
  • 对于相关性能量的函数的热积累物的导出.
  • 修改使用轨道占用数的自旋轨道本值方程.
  • 应用欧勒方程,得到职业数的费米 - 迪拉克分布.

主要成果:

  • 开发的方法有效地计算了相关性能量.
  • 轨道占地数字通过费米 - 迪拉克分布有效地更新.
  • 该方法在氧气 (O) 的基本状态上成功演示.
关键词:
在UHF,UHF是高频的.密度矩阵功能理论 密度矩阵功能理论电子相关性 电子相关性信息的信息.

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相关实验视频

Last Updated: Jul 16, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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结论:

  • 在密度矩阵函数理论中,扩展的哈特里-福克方法提供了一条有效的通往相关性能量的途径.
  • 费米-迪拉克分布为职业数字提供了一个计算上有利的更新.
  • 这种方法有可能在各种化学系统中进行准确的电子结构计算.