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

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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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Bibliographic Details
Main Authors:	Fouda, Adam E.A., Purnell, Gregory I., Besley, Nicholas A.
Format:	Article
Language:	English
Published:	American Chemical Society 2018
Online Access:	https://eprints.nottingham.ac.uk/51437/

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