Multiple core hole formation by free-electron laser radiation in molecular nitrogen

TL;DR

This study models the formation of multiple core-hole states in molecular nitrogen under free-electron laser radiation, analyzing ion yields and the influence of pulse parameters at different photon energies.

Contribution

It introduces a computational approach to predict multi-core-hole formation in molecular nitrogen using bound and continuum orbitals and rate calculations.

Findings

Identification of pulse conditions favoring core-hole states

Quantification of ion yields from core-hole states

Analysis of population dynamics during laser interaction

Abstract

We investigate the formation of multiple-core-hole states of molecular nitrogen interacting with a free-electron laser pulse. We obtain bound and continuum molecular orbitals in the single-center expansion scheme and use these orbitals to calculate photo-ionization and Auger decay rates. Using these rates, we compute the atomic ion yields generated in this interaction. We track the population of all states throughout this interaction and compute the proportion of the population which accesses different core-hole states. We also investigate the pulse parameters that favor the formation of these core-hole states for 525 eV and 1100 eV photons.