Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/144472
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dc.contributor.authorHu, Wangjunen_US
dc.contributor.authorSun, Keweien_US
dc.contributor.authorXu, Quanen_US
dc.contributor.authorChen, Lipengen_US
dc.contributor.authorZhao, Yangen_US
dc.date.accessioned2020-11-06T05:24:16Z-
dc.date.available2020-11-06T05:24:16Z-
dc.date.issued2020-
dc.identifier.citationHu, W., Sun, K., Xu, Q., Chen, L., & Zhao, Y. (2020). Ultrafast dynamics in rubrene and its spectroscopic manifestation. The Journal of Chemical Physics, 153(17), 174105-. doi:10.1063/5.0023887en_US
dc.identifier.issn0021-9606en_US
dc.identifier.urihttps://hdl.handle.net/10356/144472-
dc.description.abstractA multimode Brownian oscillator model is employed to investigate absorption line shapes of rubrene in solutions and thin films. Excellent agreement has been obtained between simulated and measured absorption spectra. Furthermore, using the parameters obtained from the fitting absorption spectra of rubrene, the dynamics of singlet fission is explored by the Dirac–Frenkel time-dependent variation with multiple Davydov trial states. By comparing the absorption spectra between a conical intersection model and the multimode Brownian oscillator model, the optimal system–bath coupling parameter of η = 0.2 is determined, and ensuing population dynamics of the S1 state is found to concur with a previously proposed coherent singlet fission mechanism. We further simulate the two-dimensional spectra to reveal the wavepacket dynamics on both excited state and ground state potential energy surfaces. It is demonstrated that the wavepacket motion of tuning modes plays a significant role in the evolution of two-dimensional spectra.en_US
dc.description.sponsorshipMinistry of Education (MOE)en_US
dc.language.isoenen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.rights© 2019 The Author(s) (Published by AIP). All rights reserved. This paper was published in Journal of Chemical Physics and is made available with permission of The Author(s).en_US
dc.subjectEngineering::Materialsen_US
dc.titleUltrafast dynamics in rubrene and its spectroscopic manifestationen_US
dc.typeJournal Articleen
dc.contributor.schoolSchool of Materials Science and Engineeringen_US
dc.identifier.doi10.1063/5.0023887-
dc.description.versionAccepted versionen_US
dc.identifier.issue17en_US
dc.identifier.volume153en_US
dc.subject.keywordsAbsorption Spectroscopyen_US
dc.subject.keywordsPhononsen_US
dc.description.acknowledgementThe authors would like to thank Maxim Gelin, Oleksiy Kap-itanchuk, and Ulrich Kleinekathoefer for useful discussions. Theauthors gratefully acknowledge the support from the SingaporeMinistry of Education Academic Research Fund Tier 1 (Grant No.RG190/18) and Tier 2 (Grant No. MOE2019-T2-1-085). K. Sunwould like to thank the Natural Science Foundation of ZhejiangProvince (Grant No. LY18A040005) for support.en_US
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