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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society
2018
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| 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 |