Kirrander, A, Saita, K and Shalashilin, DV (2016) Ultrafast X-ray Scattering from Molecules. Journal of Chemical Theory and Computation, 12 (3). pp. 957-967. ISSN 1549-9618
Abstract
We present a theoretical framework for the analysis of ultrafast X-ray scattering experiments using nonadiabatic quantum molecular dynamics simulations of photochemical dynamics. A detailed simulation of a pump-probe experiment in ethylene is used to examine the sensitivity of the scattering signal to simulation parameters. The results are robust with respect to the number of wavepackets included in the total expansion of the molecular wave function. Overall, the calculated scattering signals correlate closely with the dynamics of the molecule.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2015 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited. |
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: | 31 Mar 2016 15:42 |
Last Modified: | 31 Mar 2016 15:42 |
Published Version: | http://dx.doi.org/10.1021/acs.jctc.5b01042 |
Status: | Published |
Publisher: | American Chemical Society |
Identification Number: | 10.1021/acs.jctc.5b01042 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:96359 |