气候变化领域集成服务门户(CCPortal): Imaging conical intersection dynamics during azobenzene photoisomerization by ultrafast X-ray diffraction

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DOI	10.1073/PNAS.2022037118
	Imaging conical intersection dynamics during azobenzene photoisomerization by ultrafast X-ray diffraction
	Keefer D.; Aleotti F.; Rouxel J.R.; Segatta F.; Gu B.; Nenov A.; Garavelli M.; Mukamel S.
发表日期	2021
ISSN	00278424
卷号	118 期号:3
英文摘要	X-ray diffraction is routinely used for structure determination of stationary molecular samples. Modern X-ray photon sources, e.g., from free-electron lasers, enable us to add temporal resolution to these scattering events, thereby providing a movie of atomic motions. We simulate and decipher the various contributions to the X-ray diffraction pattern for the femtosecond isomerization of azobenzene, a textbook photochemical process. A wealth of information is encoded besides real-time monitoring of the molecular charge density for the cis to trans isomerization. In particular, vibronic coherences emerge at the conical intersection, contributing to the total diffraction signal by mixed elastic and inelastic photon scattering. They cause distinct phase modulations in momentum space, which directly reflect the real-space phase modulation of the electronic transition density during the nonadiabatic passage. To overcome the masking by the intense elastic scattering contributions from the electronic populations in the total diffraction signal, we discuss how this information can be retrieved, e.g., by employing very hard X-rays to record large scattering momentum transfers. © 2021 National Academy of Sciences. All rights reserved.
英文关键词	Conical intersections; Ultrafast dynamics; Vibronic coherence; X-ray diffraction
语种	英语
来源期刊	Proceedings of the National Academy of Sciences of the United States of America
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/181019
作者单位	Department of Chemistry, University of California, Irvine, CA 92697, United States; Department of Physics and Astronomy, University of California, Irvine, CA 92697, United States; Dipartimento di Chimica Industriale “Toso Montanari,”, Università degli Studi di Bologna, Bologna, I-40136, Italy
推荐引用方式 GB/T 7714	Keefer D.,Aleotti F.,Rouxel J.R.,et al. Imaging conical intersection dynamics during azobenzene photoisomerization by ultrafast X-ray diffraction[J],2021,118(3).
APA	Keefer D..,Aleotti F..,Rouxel J.R..,Segatta F..,Gu B..,...&Mukamel S..(2021).Imaging conical intersection dynamics during azobenzene photoisomerization by ultrafast X-ray diffraction.Proceedings of the National Academy of Sciences of the United States of America,118(3).
MLA	Keefer D.,et al."Imaging conical intersection dynamics during azobenzene photoisomerization by ultrafast X-ray diffraction".Proceedings of the National Academy of Sciences of the United States of America 118.3(2021).