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

Adam E.A. Fouda, Linsey C. Seitz, Dirk Hauschild, Monika Blum, Wanli Yang, Clemens Heske, Lothar Weinhardt, Nicholas A. Besley, Lothar Weinhardt, Nicholas A. Besley

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)7476-7482
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume11
Issue number18
DOIs
StatePublished - Sep 17 2020

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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