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Atomic Spectroscopy: Absorption, Emission, and Fluorescence01:23

Atomic Spectroscopy: Absorption, Emission, and Fluorescence

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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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Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

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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.
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UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

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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...
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UV–Vis Spectroscopy of Conjugated Systems01:32

UV–Vis Spectroscopy of Conjugated Systems

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Organic compounds with conjugated double bonds show strong absorption features in the UV–visible region of the electromagnetic spectrum attributed to π → π* electronic excitations. Generally, a UV–vis absorption spectrum is recorded as a plot of absorbance vs wavelength. The wavelength of maximum absorbance, which manifests as a peak in the absorption spectrum, is denoted as λmax.
One of the factors influencing λmax is the extent of conjugation in...
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UV–Vis Spectroscopy: Woodward–Fieser Rules01:29

UV–Vis Spectroscopy: Woodward–Fieser Rules

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UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given structure by adding the...
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UV–Vis Spectrum01:30

UV–Vis Spectrum

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When light passes through a substance, a portion of the light is absorbed while the remaining light is reflected or transmitted. If the molecule absorbs light between the wavelengths of 180–400 nm range, the UV spectrum is obtained, and if it absorbs light in the 400–780 nm wavelength range, the visible spectrum is obtained.     
The UV–Vis spectrum of a molecule is the plot of its absorbance versus wavelength. The plot is drawn by taking molar...
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Updated: Jan 16, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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从非aufbau配置中预测激发状态吸收光谱

Zachary J Knepp1, Domenica R Fertal1, Gabriel B Masso1

  • 1Department of Chemistry, Lehigh University, 6 E. Packer Ave., Bethlehem, Pennsylvania 18015, United States.

Journal of chemical theory and computation
|October 1, 2025
PubMed
概括
此摘要是机器生成的。

通过新的LR-TDA/ΔSCF方法,预测兴奋状态吸收 (ESA) 光谱现在更加准确. 这种方法平衡了计算效率和化学直觉,有助于解释短暂吸收光谱 (TAS) 数据.

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科学领域:

  • 计算化学计算化学
  • 频谱学是一种光谱学.
  • 理论化学 理论化学

背景情况:

  • 精确预测激发状态吸收 (ESA) 光谱对于解释短暂吸收光谱 (TAS) 数据至关重要.
  • 现有的电子结构方法在平衡精度,计算效率和化学直觉方面经常面临挑战.

研究的目的:

  • 开发一种新的计算方法来预测ESA光谱,克服当前方法的局限性.
  • 提供一个工具,通过将它们映射到特定的电子和几何物种来增强TAS特征的解释.

主要方法:

  • 介绍了LR-TDA/ΔSCF方法,将线性响应塔姆-丹科夫近似法 (LR-TDA) 与Δ自相一致场 (ΔSCF) 和最大重叠方法 (MOM) 结合起来.
  • 这种方法结合了激发状态轨道放松,同时保持计算效率和可解释性.
  • 与实验性femto和纳秒TAS数据对Azobenzene,一个BODIPY衍生物和一个色素复合物的基准测试.

主要成果:

  • 该LR-TDA/ΔSCF方法成功地以很好的准确性重现了实验ESA光谱.
  • 这种方法甚至在忽略振动效应或描述单个决定因素的多配置激发状态时也显示出可靠性.
  • 成功地将TAS光谱特征映射到特定物种和转变.

结论:

  • LR-TDA/ΔSCF为ESA光谱预测提供了一个准确,具有成本效益和可解释的方法.
  • 这种方法有助于显著地分配TAS光谱特征,促进光化学和光物理机制的阐明.