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用于计算分子聚合和固体光学吸收光谱和光电特性的外化学汉密尔顿

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Chemistry

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JoVE Journal Chemistry

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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用于计算分子聚合和固体光学吸收光谱和光电特性的外化学汉密尔顿

DOI:

10.3791/60598-v

•

08:04 min

•

May 27, 2020

•

Aleksey A. Kocherzhenko, Sapana V. Shedge, Pauline F. Germaux, Mohammad Heidarian, Christine M. Isborn

¹Department of Chemistry and Biochemistry,California State University, East Bay, ²Department of Chemistry and Chemical Biology,University of California, Merced

Chapters

00:04Introduction
00:57Multi-Molecular System Splitting and Generating Ground State Point Charges
02:44Excitation Energy and Transition Density Calculation
03:52Excitation Energy Extraction, Excitonic Coupling Calculation, and Excitonic Hamiltonian Setup
06:28Results: Representative Structure and Calculated Spectrum for an Aggregate of Six YLD 124 Molecules
07:20Conclusion

Summary

Automatic Translation

在这里，我们提出了一个协议，用于从第一原理量子化学计算中计算分子材料的光吸收光谱和光电子特性的紧密结合外物质。

Tags

Excitonic Hamiltonians Optical Absorption Spectra Optoelectronic Properties Molecular Aggregates Molecular Solids Quantum Chemical Calculations Photovoltaic Cells Optical Switches Fiber Optic Communications GetMonomers.py ChargeOptions.txt Gaussian Density Functional Theory Long Range Corrected Density Functional GetCHelpG.py

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