Electron spectroscopy and dynamics of HBr around the Br 1s<sup>−1</sup> threshold

Boudjemia, Nacer; Jänkälä, K.; Püttner, R.; Marchenko, T.; Travnikova, Oksana; Guillemin, R.; Journel, L.; Ismail, Iyas; Koulentianos, Dimitris; Kosugi, Satoshi; Azuma, Y.; Patanen, Minna; Huttula, Marko; Céolin, Denis; Piancastelli, Maria Novella; Simon, M.

doi:10.1039/d0cp04787b

Cited by 6 publications

(5 citation statements)

References 55 publications

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“…To calibrate the energies of the incident x-rays precisely, ion yields were recorded across the Br and I Kedges. The 4p 5 configuration of atomic Br results in strong 1s → 4pσ * pre-edge resonances in the Br K -shell x-ray absorption spectra of Br 2 [28], CF 3 Br [29], and HBr [26]. The 4pσ * resonance in the ion yield scan of IBr was recorded at ∼13474 eV, which is 2 eV lower than the resonance energy in CF 3 Br [29] and ∼1 eV higher than the resonance energy in Br 2 [28].…”

Section: B X-ray Energiesmentioning

confidence: 92%

“…These high-order corrections were included in the same way as our previous calculations on Kr, Xe, and XeF 2 [5]. The calculated Br 1s ionization energy is 1.5 eV lower than the photoelectron measurement on HBr [26] and the calculated I 1s energy is 1.4 eV higher than the measurement on CH 3 I [27]. The 1s ionization energies of IBr were not directly measured in the present work but are expected to be within 1-2 eV of the calculated energies listed in Table I.…”

Section: A Calculated Ionization Energiesmentioning

confidence: 99%

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X-ray induced electron and ion fragmentation dynamics in IBr

Ho¹,

Ray²,

Lehmann³

et al. 2023

Preprint

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Characterization of the inner-shell decay processes in molecules containing heavy elements is key to understanding x-ray damage of molecules and materials and for medical applications with Augerelectron-emitting radionuclides. The 1s hole states of heavy atoms can be produced by absorption of tunable x-rays and the resulting vacancy decays characterized by recording emitted photons, electrons, and ions. The 1s hole states in heavy elements have large x-ray fluorescence yields that transfer the hole to intermediate electron shells that then decay by sequential Auger-electron transitions that increase the ion's charge state until the final state is reached. In molecules the charge is spread across the atomic sites, resulting in dissociation to energetic atomic ions. We have used x-ray/ion coincidence spectroscopy to measure charge states and energies of I q+ and Br q + atomic ions following 1s ionization at the I and Br K -edges of IBr. We present the charge states and kinetic energies of the two correlated fragment ions associated with core-excited states produced during the various steps of the cascades. To understand the dynamics leading to the ion data, we develop a computational model that combines Monte-Carlo/Molecular Dynamics simulations with a classical over-the-barrier model to track inner-shell cascades and redistribution of electrons in valence orbitals and nuclear motion of fragments.

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Section: B X-ray Energiesmentioning

confidence: 92%

Section: A Calculated Ionization Energiesmentioning

confidence: 99%

X-ray induced electron and ion fragmentation dynamics in IBr

Ho¹,

Ray²,

Lehmann³

et al. 2023

Preprint

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“…In addition to excitation energies, 1s core‐ionization potentials for the molecules of the Tozer‐II test set as well as for the HBr molecule were calculated, resulting in a total of 18 values. Experimental reference values have been taken from the literature (see Table S5 in Supporting Information for details) 87‐96 . In particular, we obtained 1s core ionization potentials as minus the 1s core orbital energies, which have been taken directly from the relativistic ground‐state DFT calculations required to compute the relativistic corrections for the 1s core excitation energies.…”

Section: Computational Detailsmentioning

confidence: 99%

“…S5 in Supporting Information for details). [87][88][89][90][91][92][93][94][95][96] In particular, we obtained 1s core ionization potentials as minus the 1s core orbital energies, which have been taken directly from the relativistic ground-state DFT calculations required to compute the relativistic corrections for the 1s core excitation energies. Accordingly, results…”

Section: Computational Settingsmentioning

confidence: 99%

Toward a correct treatment of core properties with local hybrid functionals

Haasler,

Maier,

Kaupp

2023

J Comput Chem

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In local hybrid functionals (LHs), a local mixing function (LMF) determines the position‐dependent exact‐exchange admixture. We report new LHs that focus on an improvement of the LMF in the core region while retaining or partly improving upon the high accuracy in the valence region exhibited by the LH20t functional. The suggested new pt‐LMFs are based on a Padé form and modify the previously used ratio between von Weizsäcker and Kohn–Sham local kinetic energies by different powers of the density to enable flexibly improved approximations to the correct high‐density and iso‐orbital limits relevant for the innermost core region. Using TDDFT calculations for a set of K‐shell core excitations of second‐ and third‐period systems including accurate state‐of‐the‐art relativistic orbital corrections, the core part of the LMF is optimized, while the valence part is optimized as previously reported for test sets of atomization energies and reaction barriers (Haasler et al., J Chem Theory Comput 2020, 16, 5645). The LHs are completed by a calibration function that minimizes spurious nondynamical correlation effects caused by the gauge ambiguities of exchange‐energy densities, as well as by B95c meta‐GGA correlation. The resulting LH23pt functional relates to the previous LH20t functional but specifically improves upon the core region.

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“…In the last few years also very deep core holes such as the K shells of Br [9], Kr [10], I [11], and Xe [12] became accessible for high-resolution spectroscopy. A recent review with more details on these topics has been published by Piancastelli et al [13].…”

Section: Introductionmentioning

confidence: 99%

Experimental and theoretical study of the Kr L -shell Auger decay

et al. 2021

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The LMM Auger spectra of krypton are measured using the photon energies hν = 1709 eV, 1792 eV, 1950 eV, and 13 keV. This approach allows separating the contributions from the various core holes L 1 , L 2 , and L 3 . Previously unobserved transitions are presented. Complementary theoretical work is performed allowing the assignment of the spectral features. The L 2,3 Y -MMY (Y = M 4,5 , N 1,2,3 ) Auger transitions of Kr 2+ formed via Coster-Kronig Auger decay of the core holes L 1 and L 2 are also investigated. These spectra comprise about 4000 and 13 000 transitions, respectively, so that only general statements on the assignment, such as the configurations involved in the transitions, can be given.

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Electron spectroscopy and dynamics of HBr around the Br 1s⁻¹ threshold

Abstract: A comprehensive electron spectroscopic study combined with partial electron yield measurements around the Br 1s ionization threshold of HBr at ≅13.482 keV is reported.

Cited by 6 publications

References 55 publications

X-ray induced electron and ion fragmentation dynamics in IBr

X-ray induced electron and ion fragmentation dynamics in IBr

Toward a correct treatment of core properties with local hybrid functionals

Experimental and theoretical study of the Kr L -shell Auger decay

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Electron spectroscopy and dynamics of HBr around the Br 1s−1 threshold

Abstract: A comprehensive electron spectroscopic study combined with partial electron yield measurements around the Br 1s ionization threshold of HBr at ≅13.482 keV is reported.

Cited by 6 publications

References 55 publications

X-ray induced electron and ion fragmentation dynamics in IBr

X-ray induced electron and ion fragmentation dynamics in IBr

Toward a correct treatment of core properties with local hybrid functionals

Experimental and theoretical study of the Kr L -shell Auger decay

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Product

Resources

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Electron spectroscopy and dynamics of HBr around the Br 1s⁻¹ threshold