Adam E.A. Fouda
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
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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