Ab initio calculation of inelastic scattering. Issue 30 (5th May 2017)

• Record Type: Journal Article
• Authors: Moreno Carrascosa, Andrés; Kirrander, Adam
• Is Part Of: Physical chemistry chemical physics. Volume 19:Issue 30(2017)
• Page Start: 19545
• Page End: 19553
• Publication Date: 2017-05-05
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c7cp02054f
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : We calculate nonresonant inelastic electron and X-ray scattering cross sections for bound-to-bound transitions in atoms and molecules from ab initio electronic wavefunctions. 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.