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

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

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.

Citation

Fouda, A., Seitz, L. C., Hauschild, D., Blum, M., Yang, W., Heske, C., Weinhardt, L., & Besley, N. A. (2020). Observation of Double Excitations in the Resonant Inelastic X-ray Scattering of Nitric Oxide. Journal of Physical Chemistry Letters, 11(18), 7476-7482. https://doi.org/10.1021/acs.jpclett.0c01981

• Journal Article Type: Article
• Acceptance Date: Aug 11, 2020
• Online Publication Date: Aug 11, 2020
• Publication Date: Sep 17, 2020
• Deposit Date: Aug 18, 2020
• Publicly Available Date: Aug 12, 2021
• Journal: Journal of Physical Chemistry Letters
• Electronic ISSN: 1948-7185
• Publisher: American Chemical Society
• Peer Reviewed: Peer Reviewed
• Volume: 11
• Issue: 18
• Pages: 7476-7482
• DOI: https://doi.org/10.1021/acs.jpclett.0c01981
• Public URL: https://nottingham-repository.worktribe.com/output/4843010
• Publisher URL: https://pubs.acs.org/doi/10.1021/acs.jpclett.0c01981
• Additional Information: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry Letters ,copyright© American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpclett.0c01981