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

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

doi:10.1021/acs.jpclett.0c01981

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

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

Chemical and Biological Engineering

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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	https://doi.org/10.1021/acs.jpclett.0c01981
State	Published - Sep 17 2020

ASJC Scopus subject areas

Materials Science(all)
Physical and Theoretical Chemistry

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10.1021/acs.jpclett.0c01981

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@article{cc3ba7232e564aadb139697fa6072071,

title = "Observation of Double Excitations in the Resonant Inelastic X-ray Scattering of Nitric Oxide",

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.",

author = "Fouda, {Adam E.A.} and Seitz, {Linsey C.} and Dirk Hauschild and Monika Blum and Wanli Yang and Clemens Heske and Lothar Weinhardt and Besley, {Nicholas A.} and Lothar Weinhardt and Besley, {Nicholas A.}",

note = "Funding Information: 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. Publisher Copyright: Copyright {\textcopyright} 2020 American Chemical Society.",

year = "2020",

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doi = "10.1021/acs.jpclett.0c01981",

language = "English (US)",

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T1 - Observation of Double Excitations in the Resonant Inelastic X-ray Scattering of Nitric Oxide

AU - Fouda, Adam E.A.

AU - Seitz, Linsey C.

AU - Hauschild, Dirk

AU - Blum, Monika

AU - Yang, Wanli

AU - Heske, Clemens

AU - Weinhardt, Lothar

AU - Besley, Nicholas A.

AU - Weinhardt, Lothar

AU - Besley, Nicholas A.

N1 - Funding Information: 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. Publisher Copyright: Copyright © 2020 American Chemical Society.

PY - 2020/9/17

Y1 - 2020/9/17

N2 - 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.

AB - 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.

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JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

IS - 18

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

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