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Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

4.8K
Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels.  Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.
4.8K
Atomic Spectroscopy: Absorption, Emission, and Fluorescence01:23

Atomic Spectroscopy: Absorption, Emission, and Fluorescence

2.9K
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...
2.9K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

31.1K
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...
31.1K
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

3.0K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
3.0K
Atomic Absorption Spectroscopy: Atomization Methods01:25

Atomic Absorption Spectroscopy: Atomization Methods

1.6K
Atomic Absorption Spectroscopy (AAS) atomizes samples through flame atomization or electrothermal atomization. Flame atomization typically involves a nebulizer and spray chamber assembly to combine the sample with a fuel–oxidant mixture, creating a fine aerosol mist that enters a burner. Typically, the fuel and oxidant are combined in an approximately stoichiometric ratio. However, for atoms that are easily oxidized, a fuel-rich mixture may be more advantageous. Only about 5% of the...
1.6K
Atomic Absorption Spectroscopy: Overview01:27

Atomic Absorption Spectroscopy: Overview

3.7K
Atomic absorption spectroscopy (AAS) is a technique used to analyze elements by measuring electromagnetic radiation (EMR) absorbed by atoms, which causes them to transition to a higher-energy orbit. The most crucial step in AAS is atomization, where the analyte is converted into gas-phase atoms, typically through a flame or furnace. Some of these atoms become thermally excited in the flame, while most remain in the ground state.
When irradiated by EMR of a particular wavelength, these...
3.7K

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Updated: Feb 19, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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用密度函数理论对目标状态进行优化,用于计算K端X射线吸收光谱.

Hong Zhu1,2, Yangyi Lu2, Jiali Gao1,2,3

  • 1School of Chemical Biology and Biotechnology, Peking University Shenzhen Graduate School, Shenzhen 518055, China.

Journal of chemical theory and computation
|February 17, 2026
PubMed
概括
此摘要是机器生成的。

目标状态优化密度函数理论 (TSO-DFT) 通过计算轨道放松,准确地预测分子K边缘X射线吸收光谱 (XAS). 这种方法提供了低于eV的精度,优于核心激发的时间依赖密度函数理论.

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Last Updated: Feb 19, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
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科学领域:

  • 计算化学计算化学
  • 量子化学 是一个量子化学.
  • 频谱学是一种光谱学方法.

背景情况:

  • 时间依赖密度功能理论 (TDDFT) 通常低估了分子X射线吸收光谱 (XAS) 中的核心激发能量超过10 eV.
  • 准确预测核心激发对于理解分子电子结构至关重要.

研究的目的:

  • 评估目标状态优化密度函数理论 (TSO-DFT) 的性能,以预测分子K边缘X射线吸收光谱 (XAS).
  • 证明TSO-DFT在捕获轨道放松效应方面的能力,以提高核心激发能预测的准确性.

主要方法:

  • 应用TSO-DFT计算K边缘XAS用于各种分子,包括CO2,N2O,碳化合物和基.
  • 使用TSO-DFT预测氨酸的角度依赖XAS和氨酸离子的极化XAS.

主要成果:

  • 在预测核心激发能量方面,TSO-DFT实现了亚电子电压的准确性,显著改善了TDDFT.
  • 该方法成功地预测了各种分子系统的主要光谱特征和核心激发能.
  • 计算的XAS光谱与实验数据显示出极好的一致性,为电子结构变化提供了洞察力.

结论:

  • TSO-DFT是一种高度准确和有前途的计算方法,用于研究分子X射线吸收光谱.
  • 通过免费的Qbics软件包,可以访问TSO-DFT方法.