Observation of Double Excitations in the Resonant Inelastic X-ray Scattering of Nitric Oxide
Journal of Physical Chemistry Letters
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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.
Chemistry | Physical Sciences and Mathematics
Fouda, A. E.,
Seitz, L. C.,
Observation of Double Excitations in the Resonant Inelastic X-ray Scattering of Nitric Oxide.
Journal of Physical Chemistry Letters, 11(18),