期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 35, 页码 22561-22565出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp02103k
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资金
- Japan Science and Technology Agency
- Core Research for Evolutional Science and Technology (CREST) in the Area of Establishment of Molecular Technology towards the Creation of New Functions at Hokkaido University
Minimum energy conical intersection (MECI) geometries were searched for polycyclic aromatic hydrocarbons (PAHs) consisting of up to 26 atoms. The energy barriers to the obtained MECIs showed a correlation with their fluorescence quantum yields. This provides a theoretical rationale for the size dependence of the fluorescence quantum yields seen in these PAHs.
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