Interaction of molecular nitrogen with free-electron-laser radiation. Issue 30 (23rd June 2017)

• Record Type: Journal Article
• Authors: Banks, H. I. B.; Little, D. A.; Tennyson, J.; Emmanouilidou, A.
• Is Part Of: Physical chemistry chemical physics. Volume 19:Issue 30(2017)
• Page Start: 19794
• Page End: 19806
• Publication Date: 2017-06-23
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c7cp02345f
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Molecular double core hole contribution to the final atomic ion fragments of N2 when driven by an FEL pulse. 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.