Stefanou, M, Saita, K, Shalashilin, DV orcid.org/0000-0001-6104-1277 et al. (1 more author) (2017) Comparison of ultrafast electron and X-ray diffraction - a computational study. Chemical Physics Letters, 683. pp. 300-305. ISSN 0009-2614
Abstract
We compare ultrafast electron and X-ray diffraction using quantum molecular dynamics simulations in photoexcited ethylene. The simulations of ethylene are done using the ab-initio multiconfigurational Ehrenfest (AI-MCE) approach, with electronic structure calculations at the SA3-CASSCF(2,2)/cc-ppVDZ level. The diffraction signal is calculated using the independent atom model. We find that the electron diffraction is more sensitive the dynamics of the hydrogen atoms in the molecule.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2017 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). |
Keywords: | Quantum molecular dynamics; Ultrafast electron diffraction; Ultrafast X-ray scattering; Ethylene; Photochemistry |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 07 Mar 2017 16:52 |
Last Modified: | 17 Jan 2018 11:01 |
Published Version: | https://doi.org/10.1016/j.cplett.2017.03.007 |
Status: | Published |
Publisher: | Elsevier |
Identification Number: | 10.1016/j.cplett.2017.03.007 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:113292 |