Carniato, Stéphane, Bizau, J.-M., Cubaynes, Denis, Kennedy, Eugene T. ORCID: 0000-0002-0710-5281, Guilbaud, Ségolène, Sokell, Emma ORCID: 0000-0002-7063-7205, McLaughlin, Brendan ORCID: 0000-0002-5917-0763 and Mosnier, Jean-Paul ORCID: 0000-0002-9312-1754 (2020) Vibrationally and Spin-Orbit-Resolved Inner-Shell X-ray Absorption Spectroscopy of the NH+ Molecular Ion: Measurements and ab Initio Calculations. Atoms, 8 (4). ISSN 2218-2004
Abstract
This article presents N2+ fragment yields following nitrogen K-shell photo-absorption in
the NH+ molecular ion measured at the SOLEIL synchrotron radiation facility in the photon energy
region 390–450 eV. The combination of the high sensitivity of the merged-beam, multi-analysis
ion apparatus (MAIA) with the high spectral resolution of the PLEIADES beamline helped
to resolve experimentally vibrational structures of highly excited [N1s−1H]*+ electronic states
with closed or open-shell configurations. The assignment of the observed spectral features was
achieved with the help of density functional theory (DFT) and post-Hartree Fock Multiconfiguration
Self-Consistent-Field/Configuration Interaction (MCSCF/CI) ab-initio theoretical calculations of the
N1s core-to-valence and core-to-Rydberg excitations, including vibrational dynamics. New resonances
were identified compared to previous work, owing to detailed molecular modeling of the vibrational,
spin-orbit coupling and metastable state effects on the spectra. The latter are evidenced by spectral
contributions from the 4Σ
− electronic state which lies 0.07 eV above the NH+ 2Π ground state.
Metadata
Item Type: | Article (Published) |
---|---|
Refereed: | Yes |
Uncontrolled Keywords: | NH+; molecular ion; K-shell; merged-beam |
Subjects: | Physical Sciences > Physics |
DCU Faculties and Centres: | DCU Faculties and Schools > Faculty of Science and Health > School of Physical Sciences Research Initiatives and Centres > National Centre for Plasma Science and Technology (NCPST) |
Publisher: | MDPI |
Official URL: | https://doi.org/10.3390/atoms8040067 |
Copyright Information: | © 2020 The Authors. Open access (CC-BY 4.0) |
ID Code: | 27476 |
Deposited On: | 03 Aug 2022 14:08 by Thomas Murtagh . Last Modified 03 Aug 2022 14:08 |
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