Ab initio calculation of inelastic scattering

Andrés Moreno Carrascosa, Adam Kirrander*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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
Original languageEnglish
Pages (from-to)19545-19553
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume19
Issue number30
Early online date26 Apr 2017
DOIs
Publication statusPublished - 14 Aug 2017

Keywords

  • X-RAY-SCATTERING
  • GENERALIZED OSCILLATOR-STRENGTH
  • LYMAN-BIRGE-HOPFIELD
  • FREE-ELECTRON LASERS
  • PHOTOELECTRON-SPECTROSCOPY
  • POLYATOMIC-MOLECULES
  • NITROGEN MOLECULE
  • HIGH-ENERGY
  • DYNAMICS
  • TIME

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