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Simulation of Ultra-Fast Dynamics Effects in Resonant Inelastic X-ray Scattering of Gas-Phase Water

Fouda, Adam E.A.; Purnell, Gregory I.; Besley, Nicholas A.

Authors

Adam E.A. Fouda

Gregory I. Purnell

Nicholas A. Besley



Abstract

Resonant inelastic soft X-ray scattering maps for the water molecule are simulated by combining quantum chemical calculations of X-ray spectroscopy with ab initio molecular dynamics. The resonant inelastic scattering intensity is computed using the Kramers–Heisenberg formalism, which accounts for channel interference and polarization anisotropy. Algebraic diagrammatic construction and density functional theory-based approaches for the calculation of the X-ray transition energies and transition dipole moments of the absorption and emission processes are explored. Conformational sampling of both ground and core-excited intermediate states allows the effects of ultrafast dynamics on the computed maps to be studied. Overall, it is shown how resonant inelastic scattering maps can be simulated with a computationally efficient protocol that can be extended to investigate larger systems.

Citation

Fouda, A. E., Purnell, G. I., & Besley, N. A. (2018). Simulation of Ultra-Fast Dynamics Effects in Resonant Inelastic X-ray Scattering of Gas-Phase Water. Journal of Chemical Theory and Computation, 14(5), 2586-2595. https://doi.org/10.1021/acs.jctc.8b00211

Journal Article Type Article
Acceptance Date Apr 18, 2018
Online Publication Date Apr 18, 2018
Publication Date May 8, 2018
Deposit Date Apr 30, 2018
Publicly Available Date Mar 28, 2024
Journal Journal of Chemical Theory and Computation
Print ISSN 1549-9618
Electronic ISSN 1549-9626
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 14
Issue 5
Pages 2586-2595
DOI https://doi.org/10.1021/acs.jctc.8b00211
Public URL https://nottingham-repository.worktribe.com/output/927075
Publisher URL https://pubs.acs.org/doi/10.1021/acs.jctc.8b00211
Additional Information This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jctc.8b00211, see http://pubs.acs.org/page/policy/articlesonrequest/index.html].

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