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Updated: Jun 13, 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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SpaiNN:对于激发状态的非adiabatic分子动力学传递等价信息

Sascha Mausenberger1,2, Carolin Müller3,4, Alexandre Tkatchenko4

  • 1Faculty of Chemistry, Institute of Theoretical Chemistry, University of Vienna Währinger Str. 17 1090 Vienna Austria.

Chemical science
|September 16, 2024
PubMed
概括

机器学习加速了激发状态分子动力学模拟. 新的SpaiNN软件使用等价神经网络来实现准确和高效的非adiabatic动态,改进化学过程的模拟.

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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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