Abstract
We compute molecular continuum orbitals in the single center expansion scheme. We then employ these orbitals to obtain molecular Auger rates and single-photon ionization cross sections to study the interaction of N2 with Free-Electron-Laser (FEL) pulses. The nuclei are kept fixed. We formulate rate equations for the energetically allowed molecular and atomic transitions and we account for dissociation through additional terms in the rate equations. Solving these equations for different parameters of the FEL pulse, allows us to identify the most efficient parameters of the FEL pulse for obtaining the highest contribution of double core hole states (DCH) in the final atomic ion fragments. Finally we identify the contribution of DCH states in the electron spectra and show that the DCH state contribution is more easily identified in the photo-ionization rather than the Auger transitions.
Highlights
The development of X-ray free electron lasers (FELs)[1] has introduced new tools for imaging and exploring novel states of atoms and molecules.[2,3] Potential applications of FELs range from imaging biomolecules[4,5,6] to accurate modeling of laboratory and astrophysical plasmas
Using the method we developed in ref. 10 we compute the Auger rates for all allowed atomic transitions while we obtain the atomic single-photon ionization cross sections from ref
The computation of the pathway population allows us to identify the percentage of the contribution of single core hole (SCH) versus double core hole (DCH) molecular states to the final atomic ion yields
Summary
The development of X-ray free electron lasers (FELs)[1] has introduced new tools for imaging and exploring novel states of atoms and molecules.[2,3] Potential applications of FELs range from imaging biomolecules[4,5,6] to accurate modeling of laboratory and astrophysical plasmas. We assume that the nuclei are fixed, an assumption made in previous studies.[22,23,26] Very importantly, we compute the molecular continuum orbitals We employ these orbitals to compute the Auger rates and the single-photon ionization cross sections for all molecular transitions that are energetically accessible. We compute the Auger and the single-photon ionization processes for the allowed molecular transitions, improving over previous studies that consider only atomic transitions.[23] We note that the use of molecular bound state orbitals is important for obtaining electron spectra. We investigate whether photo-ionization or Auger transitions in the electron spectra are more effective in detecting the formation of DCH molecular states
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