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Updated: Jun 14, 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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对于主要组和过渡金属反应,Kohn-Sham密度函数的准确性是多少?

Yizhen Wang1, Igor Ying Zhang1,2,3, Xin Xu1,2

  • 1Shanghai Key Laboratory of Molecular Catalysis and Innovation Materials, Collaborative Innovation Centre of Chemistry for Energy Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai, China.

Journal of computational chemistry
|August 30, 2024
PubMed
概括

一种新的重新规范的双混合 (xDH) 方法,R-xDH7-SCC15,在主要组和过渡金属化学上都实现了高精度. 这种计算化学的进步克服了密度函数近似 (DFAs) 的先前限制.

关键词:
在 DFT 方面,它是最重要的.休息时间 休息时间双混合动力双混合动力.机器学习就是机器学习.强烈的相关性是很强的.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

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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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The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
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For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.
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