期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 139, 期 44, 页码 15572-15575出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.7b07963
关键词
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资金
- U.S. DoE BES, Division of Chemical Sciences, Biosciences, and Geosciences [DE-SC0007004]
- Institute of Organic Chemistry and Biochemistry [RVO: 61388963]
- GACR [15-19143S]
A simplified version of the frontier orbital model for a noncovalent dimer is used to derive guidelines for dimer geometries that maximize the square of the electronic matrix element for singlet fission. The use of the guidelines requires only the knowledge of the highest occupied and lowest unoccupied orbital of the monomer and the overlaps of the atomic orbitals on partner A with those on partner B.
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