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Updated: Jun 3, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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基于近似交换内核的s-函数的自上而下的与自下而上的方法

Yannick Lemke1, Christian Ochsenfeld1,2

  • 1Department of Chemistry, Ludwig-Maximilians-Universität München, Butenandtstr. 5-13, D-81377 Munich, Germany.

The journal of physical chemistry. A
|January 9, 2025
PubMed
概括

新的"自下而上"函数 (σ↑AXK) 通过解决自我相互作用和移位错误来改善密度函数理论计算,在关键基准上表现优于以前的方法.

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Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
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In structural analysis, singularity functions are crucial in simplifying the representation of shear forces in beams under discontinuous loading. These functions describe discontinuous  variations in shear force across a beam with varying loads by using a single mathematical expression, regardless of the complexity of the loading conditions. The singularity functions are derived from creating a free-body diagram of the beam and then making conceptual cuts at specific points to examine the...
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