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., …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
• Print ISSN: 1948-7185
• Electronic ISSN: 1948-7185
• 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