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Observation of Double Excitations in the Resonant Inelastic X-ray Scattering of Nitric Oxide.

  • Author(s): Fouda, Adam EA;
  • Seitz, Linsey C;
  • Hauschild, Dirk;
  • Blum, Monika;
  • Yang, Wanli;
  • Heske, Clemens;
  • Weinhardt, Lothar;
  • Besley, Nicholas A
  • et al.
Abstract

The nitrogen K-edge resonant inelastic X-ray scattering (RIXS) map of nitric oxide (NO) has been measured and simulated to provide a detailed analysis of the observed features. High-resolution experimental RIXS maps were collected using an in situ gas flow cell and a high-transmission soft X-ray spectrometer. Accurate descriptions of the ground, excited, and core-excited states are based upon restricted active space self-consistent-field calculations using second order multiconfigurational perturbation theory. The nitrogen K-edge RIXS map of NO shows a range of features that can be assigned to intermediate states arising from 1s → π* and 1s → Rydberg excitations; additional bands are attributed to doubly excited intermediate states comprising 1s → π* and π → π* excitations. These results provide a detailed picture of RIXS for an open-shell molecule and an extensive description of the core-excited electronic structure of NO, an important molecule in many chemical and biological processes.

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