摘要
The spectral densities of diagonal and nondiagonal exciton-phonon (e-p) coupling for tetracene crystal have been calculated by the harmonic oscillator (HO) model and ground-state MD-based approaches. We find that classical MD-based approaches overestimate the coupling of exciton with high-frequency vibrational modes and predict the strongest e-p coupling appeared above 1500 cm−1 whereas HO model and AIMD-based approach predict it appeared at ∼1400 cm−1. Additionally, the calculated spectral densities of nondiagonal e-p coupling for three different dimers show that they are continuously distributed in the range of 0–150 cm−1 and are 2–3 order of magnitude smaller than the maxima of diagonal e-p coupling.
原文 | English |
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頁(從 - 到) | 7-15 |
頁數 | 9 |
期刊 | Chemical Physics Letters |
卷 | 681 |
DOIs | |
出版狀態 | Published - 1 8月 2017 |