Simulation of ultra-fast dynamics effects in resonant inelastic x-ray scattering of gas-phase water

Fouda, Adam E.A. and Purnell, Gregory I. and Besley, Nicholas A. (2018) Simulation of ultra-fast dynamics effects in resonant inelastic x-ray scattering of gas-phase water. Journal of Chemical Theory and Computation . ISSN 1549-9626

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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.

Item Type: Article
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].
Schools/Departments: University of Nottingham, UK > Faculty of Science > School of Chemistry
Identification Number: https://doi.org/10.1021/acs.jctc.8b00211
Depositing User: Besley, Nick
Date Deposited: 30 Apr 2018 07:44
Last Modified: 30 Apr 2018 15:54
URI: http://eprints.nottingham.ac.uk/id/eprint/51437

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