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Issue 30, 2017
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Ab initio calculation of inelastic scattering

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Abstract

Nonresonant inelastic electron and X-ray scattering cross sections for bound-to-bound transitions in atoms and molecules are calculated directly from ab initio electronic wavefunctions. The approach exploits analytical integrals of Gaussian-type functions over the scattering operator, which leads to accurate and efficient calculations. The results are validated by comparison to analytical cross sections in H and He+, and by comparison to experimental results and previous theory for closed-shell He and Ne atoms, open-shell C and Na atoms, and the N2 molecule, with both inner-shell and valence electronic transitions considered. The method is appropriate for use in conjunction with quantum molecular dynamics simulations and for the analysis of new ultrafast X-ray scattering experiments.

Graphical abstract: Ab initio calculation of inelastic scattering

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Publication details

The article was received on 30 Mar 2017, accepted on 26 Apr 2017 and first published on 26 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP02054F
Citation: Phys. Chem. Chem. Phys., 2017,19, 19545-19553
  • Open access: Creative Commons BY-NC license
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    Ab initio calculation of inelastic scattering

    A. Moreno Carrascosa and A. Kirrander, Phys. Chem. Chem. Phys., 2017, 19, 19545
    DOI: 10.1039/C7CP02054F

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