Ultrafast absorption of intense x rays by nitrogen molecules

Details Ultrafast absorption of intense x rays by nitrogen molecules Ultrafast absorption of intense x rays by nitrogen molecules

2012-01-09

arxiv.org/abs/1201.1896v1

Physics

Chemical Physics

13 pages, 5 figures, RevTeX4, supporting materials in the Data Conservancy, submitted to Physical Review A

Scientific paper

We devise a theoretical description for the response of nitrogen molecules (N2) to ultrashort, intense x rays from the free electron laser (FEL) Linac Coherent Light Source (LCLS). We set out from a rate-equation description for the x-ray absorption by a nitrogen atom. The equations are formulated using all one-x-ray-photon absorption cross sections and the Auger and radiative decay widths of multiply-ionized nitrogen atoms. Cross sections are obtained with nonrelativistic one-electron theory and decay widths are determined from ab initio computations using the Dirac-Hartree-Slater (DHS) method. We also calculate all binding and transition energies of nitrogen atoms in all charge states with the DHS method as the difference of two self-consistent field calculations (Delta SCF) approach. To describe the interaction with N2, a detailed investigation of intense x-ray-induced ionization and molecular fragmentation are carried out. As a figure of merit, we calculate ion yields and the average charge state measured in recent experiments at the LCLS. We use a series of heuristic phenomenological models of increasing sophistication to unravel the mechanisms of the interaction of x rays with N2: the average charge state from a single atom, a fragmentation matrix model, and a lower limit model are computed. The role of the formation and decay of single and double core holes, the metastable states of N2^2+, and molecular fragmentation are explained.

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