一个数量-张量"混合"核运动哈密尔顿式和二极矩运算符,用于计算多原子非刚性分子的光谱

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Updated: Jul 16, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Michaël Rey1, Dominika Viglaska1, Oleg Egorov2,3

  • 1Groupe de Spectrométrie Moléculaire et Atmosphérique, UMR CNRS 7331, BP 1039, F-51687 Reims Cedex 2, France.

The Journal of chemical physics
|September 15, 2023
PubMed
概括

这项研究使用霍根-班克-约翰斯理论提出了一种新的非刚性分子哈密尔顿式,使得高分辨率光谱的准确建模成为可能. 这种方法将复杂分子系统的数值方法与群理论结合起来.

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