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) |
|---|---|
| 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 |
Funding
The authors wish to thank the Leverhulme Trust for providing financial support (Grant RPG-2016-103). This research used resources of the Advanced Light Source, which is a DOE Office of Science User Facility under Contract DE-AC02-05CH11231. A.E.A.F. also acknowledges support by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences through Argonne National Laboratory under Contract DE-AC02-06CH11357. L.S. acknowledges support from the Helmholtz Association via Grant PD-326. The authors also wish to thank Doug Taube at the Lawrence Berkeley National Lab, without whom these experiments would not have been possible.
ASJC Scopus subject areas
- General Materials Science
- Physical and Theoretical Chemistry