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 language | English (US) |
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Pages (from-to) | 7476-7482 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry Letters |
Volume | 11 |
Issue number | 18 |
DOIs | |
State | Published - Sep 17 2020 |
ASJC Scopus subject areas
- Materials Science(all)
- Physical and Theoretical Chemistry