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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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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,...
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Atomic Emission Spectroscopy: Lab01:29

Atomic Emission Spectroscopy: Lab

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AES is a powerful analytical technique, especially effective when used with plasma sources, producing abundant spectra in characteristic emission lines. The Inductively Coupled Plasma (ICP), in particular, yields superior quantitative analytical data due to its high stability, low noise, low background, and minimal interferences under optimal experimental conditions. However, newer air-operated microwave sources are emerging as promising alternatives that could be more cost-effective than...
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Atomic Emission Spectroscopy: Overview01:20

Atomic Emission Spectroscopy: Overview

3.9K
Atomic emission spectroscopy (AES) is an analytical technique used to determine the elemental composition of a sample by analyzing the light emitted from excited atoms. In AES, atoms in a sample are excited to higher energy levels by thermal energy from high-temperature sources, such as plasma, arcs, or sparks. When these excited atoms return to lower energy states, they emit light at specific wavelengths characteristic of each element. The resulting atomic emission spectrum, which consists of...
3.9K
Atomic Spectroscopy: Absorption, Emission, and Fluorescence01:23

Atomic Spectroscopy: Absorption, Emission, and Fluorescence

3.0K
Atomic spectroscopy is a vital tool in elemental analysis, both qualitatively and quantitatively. It can be broadly divided into optical spectroscopy, mass spectroscopy, and X-ray spectroscopy methods. The optical spectroscopic methods are atomic absorption spectroscopy (AAS), atomic emission spectroscopy (AES), and atomic fluorescence spectroscopy (AFS). The first step in all three methods is atomization, where the solid, liquid, or solution-phase samples are converted into gas-phase atoms and...
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The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

60.2K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

31.2K
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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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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对原子结构的优化有效电位方法的光谱有限元素配方在随机相位近似中.

Shubhang Krishnakant Trivedi1, Phanish Suryanarayana1,2

  • 1College of Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.

The Journal of chemical physics
|February 23, 2026
PubMed
概括

我们开发了一种用于原子结构计算的新计算方法,在随机相近似 (RPA) 中使用优化有效电位 (OEP) 方法. 这种光谱有限元素方法准确地建模电子结构,并有助于开发先进的计算化学模型.

科学领域:

  • 计算化学是一种计算化学.
  • 量子力学就是量子力学.
  • 电子结构理论 电子结构理论

背景情况:

  • 优化有效潜力 (OEP) 方法对于精确的电子结构计算至关重要.
  • 随机相近似 (RPA) 提供了一种系统的方式来包括电子相关性效应.
  • 将OEP和RPA结合在一起会带来计算方面的挑战.

研究的目的:

  • 在RPA中为OEP方法开发一种新的光谱有限元素配方.
  • 为原子结构计算创建一个准确和高效的计算框架.
  • 探索机器学习的应用,以完善RPA-OEP交换相关性潜力.

主要方法:

  • 使用切比舍夫-高斯-洛巴托节点的光谱有限元素框架.
  • 高阶C0连续拉格朗日多项式基础函数用于空间离散.
  • 准确的数字集成的高斯-莱根德二次方程.
  • 对于轨道,Hartree电位和RPA-OEP电位,有明确的多项式度.

主要成果:

  • 通过代表性例子验证光谱有限元素框架的准确性.
  • 评估包含RPA相关性的双混合函数的忠实性.
  • 使用核心方法和线性回归,开发RPA-OEP交换相关性潜力的机器学习模型.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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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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结论:

  • 开发的光谱有限元素方法为OEP-RPA计算提供了准确和高效的方法.
  • 该框架使高级密度函数的可靠评估成为可能.
  • 机器学习为在量子化学中近似复杂的交换-关联潜力提供了一个有希望的途径.