Interaction of molecular nitrogen with free-electron-laser radiation

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 N 2 with Free-Electron-Laser (FEL) pulses. The nuclei are kept fixed. We formulate rate...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2017-08, Vol.19 (3), p.19794-1986
Main Authors: Banks, H. I. B, Little, D. A, Tennyson, J, Emmanouilidou, A
Format: Article
Language:English
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Summary: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 N 2 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. Molecular double core hole contribution to the final atomic ion fragments of N 2 when driven by an FEL pulse.
ISSN:1463-9076
1463-9084
DOI:10.1039/c7cp02345f