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Imaging of transition charge densities involving carbon core excitations by all X-ray sum-frequency generation
Stockholm University, Faculty of Science, Department of Physics.ORCID iD: 0000-0002-2288-2548
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2019 (English)In: Philosophical Transactions. Series A: Mathematical, physical, and engineering science, ISSN 1364-503X, E-ISSN 1471-2962, Vol. 377, no 2145, article id 2017.0470Article in journal (Refereed) Published
Abstract [en]

X-ray diffraction signals from the time-evolving molecular charge density induced by selective core excitation of chemically inequivalent carbon atoms are calculated. A narrowband X-ray pulse selectively excites the carbon K-edge of the –CH3 or –CH2F groups in fluoroethane (CH3–CH2F). Each excitation creates a distinct core coherence which depends on the character of the electronic transition. Direct propagation of the reduced single-electron density matrix, using real-time time-dependent density functional theory, provides the time-evolving charge density following interactions with external fields. The interplay between partially filled valence molecular orbitals upon core excitation induces characteristic femtosecond charge migration which depends on the core–valence coherence, and is monitored by the sum-frequency generation diffraction signal.

Place, publisher, year, edition, pages
2019. Vol. 377, no 2145, article id 2017.0470
Keywords [en]
X-ray diffraction, sum-frequency generation
National Category
Theoretical Chemistry Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:su:diva-167722DOI: 10.1098/rsta.2017.0470ISI: 000465499800004OAI: oai:DiVA.org:su-167722DiVA, id: diva2:1301412
Note

This article is part of the theme issue ‘Measurement of ultrafast electronic and structural dynamics with X-rays’.

Available from: 2019-04-01 Created: 2019-04-01 Last updated: 2019-06-24Bibliographically approved

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