Benchmarking calculations of spectral densities for the diagonal and nondiagonal exciton-phonon coupling of tetracene crystal

Jin Zhang, Chaoyuan Zhu, Wan Zhen Liang*

*此作品的通信作者

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2 引文 斯高帕斯(Scopus)

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
頁(從 - 到)7-15
頁數9
期刊Chemical Physics Letters
681
DOIs
出版狀態Published - 1 8月 2017

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