Effect of an underdamped vibration with both diagonal and off‐diagonal exciton–phonon interactions on excitation energy transfer. Issue 10 (14th December 2018)

• Record Type: Journal Article
• Authors: Wang, Yu‐Chen; Zhao, Yi
• Other Names: Mo Yirong guestEditor.; Wu Wei guestEditor.; Cao Zexing guestEditor.
• Is Part Of: Journal of computational chemistry. Volume 40:Issue 10(2019)
• Page Start: 1097
• Page End: 1104
• Publication Date: 2018-12-14
• Subjects: underdamped vibration -- energy transfer -- exciton–phonon interaction -- non‐Condon effect.; Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.25611
• Languages: English
• ISSNs: 0192-8651

Abstract

Abstract : A numerically exact approach, named as the hierarchical stochastic Schrödinger equation, is employed to investigate the resonant vibration‐assisted excitation energy transfer in a dimer system, where an underdamped vibration with both diagonal and off‐diagonal exciton–phonon interactions is incorporated. From a large parameter space over the site‐energy difference, excitonic coupling, and reorganization energy, it is found that the promotion effect of the underdamped vibration is significant only when the excitonic coupling is smaller than the site‐energy difference. Under the circumstance, there is an optimal strength ratio between diagonal and off‐diagonal exciton–phonon interactions for the resonant vibration‐assisted excitation energy transfer as the site‐energy difference is greater than the reorganization energy, whereas in the opposite situation the most efficient energy transfer occurs as the exciton–phonon interaction is totally off‐diagonal. © 2018 Wiley Periodicals, Inc. Abstract : The resonant vibration‐assisted energy transfer is investigated in a dimer system under different site‐energy difference, excitonic coupling and reorganization energy, where an underdamped vibration is incorporated with both diagonal and off‐diagonal exciton–phonon interactions. The necessary conditions for the appearance of resonant vibration‐assisted energy transfer are found in terms of the vibrational frequency and the strength ratio between diagonal and off‐diagonal exciton–phonon interactions. The underlying mechanism is discussed further in the article.