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

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 ch...

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Main Authors:	Fouda, Adam E.A., Purnell, Gregory I., Besley, Nicholas A.
Format:	Article
Language:	English
Published:	American Chemical Society 2018
Online Access:	http://eprints.nottingham.ac.uk/51437/ http://eprints.nottingham.ac.uk/51437/ http://eprints.nottingham.ac.uk/51437/ http://eprints.nottingham.ac.uk/51437/1/water-rixs.pdf

id	nottingham-51437
recordtype	eprints
spelling	nottingham-514372018-04-30T15:54:00Z http://eprints.nottingham.ac.uk/51437/ 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. 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. American Chemical Society 2018-04-18 Article PeerReviewed application/pdf en http://eprints.nottingham.ac.uk/51437/1/water-rixs.pdf 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 https://pubs.acs.org/doi/10.1021/acs.jctc.8b00211 doi:10.1021/acs.jctc.8b00211 doi:10.1021/acs.jctc.8b00211
repository_type	Digital Repository
institution_category	Local University
institution	University of Nottingham Malaysia Campus
building	Nottingham Research Data Repository
collection	Online Access
language	English
description	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.
format	Article
author	Fouda, Adam E.A. Purnell, Gregory I. Besley, Nicholas A.
spellingShingle	Fouda, Adam E.A. Purnell, Gregory I. Besley, Nicholas A. Simulation of ultra-fast dynamics effects in resonant inelastic x-ray scattering of gas-phase water
author_facet	Fouda, Adam E.A. Purnell, Gregory I. Besley, Nicholas A.
author_sort	Fouda, Adam E.A.
title	Simulation of ultra-fast dynamics effects in resonant inelastic x-ray scattering of gas-phase water
title_short	Simulation of ultra-fast dynamics effects in resonant inelastic x-ray scattering of gas-phase water
title_full	Simulation of ultra-fast dynamics effects in resonant inelastic x-ray scattering of gas-phase water
title_fullStr	Simulation of ultra-fast dynamics effects in resonant inelastic x-ray scattering of gas-phase water
title_full_unstemmed	Simulation of ultra-fast dynamics effects in resonant inelastic x-ray scattering of gas-phase water
title_sort	simulation of ultra-fast dynamics effects in resonant inelastic x-ray scattering of gas-phase water
publisher	American Chemical Society
publishDate	2018
url	http://eprints.nottingham.ac.uk/51437/ http://eprints.nottingham.ac.uk/51437/ http://eprints.nottingham.ac.uk/51437/ http://eprints.nottingham.ac.uk/51437/1/water-rixs.pdf
first_indexed	2018-09-06T14:20:40Z
last_indexed	2018-09-06T14:20:40Z
_version_	1610868211917520896

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

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