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Updated: Sep 18, 2025

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

Published on: May 27, 2020

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使用平面波/伪电位密度函数理论和机器学习的有机分子的光辐射光谱学:用于孤立分子,分子聚合物和有机薄膜的综合性和预测性计算协议

Francesco Porcelli1, Francesco Filippone1, Emanuela Colasante2

  • 1Istituto di Struttura della Materia, Consiglio Nazionale delle Ricerche (ISM-CNR), Strada Provinciale 35d/9, Montelibretti 00010, Italy.

The Journal of chemical physics
|June 23, 2025
PubMed
概括

我们使用平面波/伪电位密度函数理论 (PW-DFT) 开发了一个计算协议,准确预测孤立分子和分子膜的X射线光辐射光谱 (XPS),从而实现详细的电子结构分析.

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High-Throughput Measurement and Classification of Organic P in Environmental Samples08:58

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Molecular Spectroscopy: Absorption and Emission

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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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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IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
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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...
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