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相关概念视频

Properties of Transition Metals02:58

Properties of Transition Metals

26.2K
Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
26.2K
Valence Bond Theory02:42

Valence Bond Theory

8.7K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.7K
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

26.8K
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...
26.8K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

32.3K
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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相关实验视频

Updated: Jul 20, 2025

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

Published on: April 8, 2020

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相关性一致的基础为明确相关理论设置:过渡金属.

Emmanouil Semidalas1, Jan M L Martin1

  • 1Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, 7610001 Reḥovot, Israel.

Journal of chemical theory and computation
|August 4, 2023
PubMed
概括

新的相关性一致基准集 (VnZ-F12-wis) 改善了d块元素的明确相关计算. 这些基础集提供了与标准方法相比的准确性,在金属集群研究中有可能节省计算成本.

科学领域:

  • 计算化学计算化学
  • 量子化学 是一个量子化学.
  • 材料科学 材料科学 材料科学

背景情况:

  • 显式相关 (F12) 方法显著加快了计算与基础设定限值的趋同.
  • 在F12计算中,d块元件的基础集对于准确建模过渡金属系统至关重要.
  • 在F12计算中,对于d块元素,现有的基础集可能没有最佳的效率.

研究的目的:

  • 开发和呈现新的相关性一致基础集,专门设计用于d块元素的明确相关 (F12) 计算.
  • 为了评估这些新基准数据集的性能,我们使用了与催化和金属集群相关的基准数据集.
  • 为了比较新的基础集的准确性和效率与已建立的基础集组合.

主要方法:

  • 对d块元素的相关性一致基础集的开发标记为VnZ-F12-wis (n=D,T).
  • 确定了3d,4d和5d元素的合同基础集大小.
  • 使用金属有机屏障高度 (MOBH35) 和11组金属集群 (CUAGAU-2) 测试套件进行评估.

主要成果:

  • 在F12计算中,VnZ-F12-wis基础集的准确度接近于完整的基础集极限.
  • 性能与使用主要组元素的标准F12基数组和过渡金属的增强基数组相似.

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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  • 新的基础集比标准增强集更紧,提供了一些计算时间的节省,特别是在金属集群.
  • 结论:

    • 开发的VnZ-F12-wis基础集对于涉及d块元素的F12计算是有效的.
    • 这些基础集为过渡金属系统的计算研究提供了准确性和效率的平衡.
    • 这些发现表明,可以改进催化过程和含金属材料的建模.