Vibrationally and Spin-Orbit-Resolved Inner-Shell X-ray Absorption Spectroscopy of the NH<sup>+</sup> Molecular Ion: Measurements and ab Initio Calculations
This article presents N<sup>2+</sup> fragment yields following nitrogen K-shell photo-absorption in the NH<sup>+</sup> 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 me...
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2020-10-01
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| author | Stéphane Carniato Jean-Marc Bizau Denis Cubaynes Eugene T. Kennedy Ségolène Guilbaud Emma Sokell Brendan McLaughlin Jean-Paul Mosnier |
| author_facet | Stéphane Carniato Jean-Marc Bizau Denis Cubaynes Eugene T. Kennedy Ségolène Guilbaud Emma Sokell Brendan McLaughlin Jean-Paul Mosnier |
| author_sort | Stéphane Carniato |
| collection | DOAJ |
| description | This article presents N<sup>2+</sup> fragment yields following nitrogen K-shell photo-absorption in the NH<sup>+</sup> 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<sup>−1</sup>H]*<sup>+</sup> 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 <sup>4</sup>Σ<sup>−</sup> electronic state which lies 0.07 eV above the NH<sup>+</sup><sup>2</sup>Π ground state. |
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| issn | 2218-2004 |
| language | English |
| last_indexed | 2024-03-10T15:51:13Z |
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| spelling | doaj.art-d767efbe9d1c4305ac5fc16fa1fafb412023-11-20T16:04:40ZengMDPI AGAtoms2218-20042020-10-01846710.3390/atoms8040067Vibrationally and Spin-Orbit-Resolved Inner-Shell X-ray Absorption Spectroscopy of the NH<sup>+</sup> Molecular Ion: Measurements and ab Initio CalculationsStéphane Carniato0Jean-Marc Bizau1Denis Cubaynes2Eugene T. Kennedy3Ségolène Guilbaud4Emma Sokell5Brendan McLaughlin6Jean-Paul Mosnier7LCPMR, UMR 7614, Sorbonne Université Pierre et Marie Curie Campus, Université Pierre et Marie Curie, 4 Place Jussieu Barre 43-44, F-75005 Paris, FranceInstitut des Sciences Moléculaires d’Orsay, CNRS, Université Paris–Sud, and Université Paris-Saclay, F-91405 Orsay, FranceInstitut des Sciences Moléculaires d’Orsay, CNRS, Université Paris–Sud, and Université Paris-Saclay, F-91405 Orsay, FranceSchool of Physical Sciences and National Centre for Plasma Science and Technology (NCPST), Dublin City University, Dublin 9, IrelandInstitut des Sciences Moléculaires d’Orsay, CNRS, Université Paris–Sud, and Université Paris-Saclay, F-91405 Orsay, FranceSchool of Physics, University College Dublin, Belfield, Dublin 4, IrelandCentre for Theoretical Atomic and Molecular Physics (CTAMOP), School of Mathematics and Physics, Queen’s University Belfast, Belfast BT7 1NN, UKSchool of Physical Sciences and National Centre for Plasma Science and Technology (NCPST), Dublin City University, Dublin 9, IrelandThis article presents N<sup>2+</sup> fragment yields following nitrogen K-shell photo-absorption in the NH<sup>+</sup> 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<sup>−1</sup>H]*<sup>+</sup> 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 <sup>4</sup>Σ<sup>−</sup> electronic state which lies 0.07 eV above the NH<sup>+</sup><sup>2</sup>Π ground state.https://www.mdpi.com/2218-2004/8/4/67NH<sup>+</sup>molecular ionK-shellmerged-beam |
| spellingShingle | Stéphane Carniato Jean-Marc Bizau Denis Cubaynes Eugene T. Kennedy Ségolène Guilbaud Emma Sokell Brendan McLaughlin Jean-Paul Mosnier Vibrationally and Spin-Orbit-Resolved Inner-Shell X-ray Absorption Spectroscopy of the NH<sup>+</sup> Molecular Ion: Measurements and ab Initio Calculations Atoms NH<sup>+</sup> molecular ion K-shell merged-beam |
| title | Vibrationally and Spin-Orbit-Resolved Inner-Shell X-ray Absorption Spectroscopy of the NH<sup>+</sup> Molecular Ion: Measurements and ab Initio Calculations |
| title_full | Vibrationally and Spin-Orbit-Resolved Inner-Shell X-ray Absorption Spectroscopy of the NH<sup>+</sup> Molecular Ion: Measurements and ab Initio Calculations |
| title_fullStr | Vibrationally and Spin-Orbit-Resolved Inner-Shell X-ray Absorption Spectroscopy of the NH<sup>+</sup> Molecular Ion: Measurements and ab Initio Calculations |
| title_full_unstemmed | Vibrationally and Spin-Orbit-Resolved Inner-Shell X-ray Absorption Spectroscopy of the NH<sup>+</sup> Molecular Ion: Measurements and ab Initio Calculations |
| title_short | Vibrationally and Spin-Orbit-Resolved Inner-Shell X-ray Absorption Spectroscopy of the NH<sup>+</sup> Molecular Ion: Measurements and ab Initio Calculations |
| title_sort | vibrationally and spin orbit resolved inner shell x ray absorption spectroscopy of the nh sup sup molecular ion measurements and ab initio calculations |
| topic | NH<sup>+</sup> molecular ion K-shell merged-beam |
| url | https://www.mdpi.com/2218-2004/8/4/67 |
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