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Chemistry
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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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JoVE Journal
Chemistry
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Please note that all translations are automatically generated.
Click here for the English version.
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
1
Department of Chemistry and Biochemistry
,
California State University, East Bay
,
2
Department of Chemistry and Chemical Biology
,
University of California, Merced
Chapters
00:04
Introduction
00:57
Multi-Molecular System Splitting and Generating Ground State Point Charges
02:44
Excitation Energy and Transition Density Calculation
03:52
Excitation Energy Extraction, Excitonic Coupling Calculation, and Excitonic Hamiltonian Setup
06:28
Results: Representative Structure and Calculated Spectrum for an Aggregate of Six YLD 124 Molecules
07:20
Conclusion
Summary
Automatic Translation
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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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