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Ionic photo-fragmentation cross sections of the HS+, H2S+ and HCl+ molecular ions near the 2p threshold

Mosnier, Jean-Paul orcid logoORCID: 0000-0002-9312-1754, Kennedy, Eugene T. orcid logoORCID: 0000-0002-0710-5281, Cubaynes, Denis orcid logoORCID: 0009-0005-7019-3156, Bizau, Jean-Marc orcid logoORCID: 0000-0003-0960-9165, Guilbaud, Ségolène orcid logoORCID: 0009-0009-6161-1810 and Carniato, Stéphane orcid logoORCID: 0000-0001-6292-4688 (2025) Ionic photo-fragmentation cross sections of the HS+, H2S+ and HCl+ molecular ions near the 2p threshold. Physical Chemistry Chemical Physics . ISSN 1463-9084

Abstract
The absolute cross sections for the production of X2+ andX3+ ions following absorption of monochromatised SOLEIL synchrotron radiation by the HX+ hydride molecular ions (X = S,Cl) are presented as a function of photon energy in the region of the X2p ionisation thresholds (∼180 eV and∼220 eV for sulphur and chlorine, respectively). The experimental results are interpreted with the help of extensive ab initio density functional theory (DFT) and post-Hartree-Fock configuration interaction calculations including spin-orbit coupling to compute the absorption oscillator strengths of the X 2p core excitations to valence and Rydberg states. In order to account for all the experimental features, the calculations must include vibrational dynamics and spin-orbit coupling. Similar experimental data are also presented for the sulfaniumyl H2S+ molecular ion.
Metadata
Item Type:Article (Submitted)
Refereed:Yes
Subjects:Physical Sciences > Analytical chemistry
Physical Sciences > Chemistry
DCU Faculties and Centres:DCU Faculties and Schools > Faculty of Science and Health > School of Physical Sciences
DCU Faculties and Schools
Publisher:Royal Society of Chemistry
Official URL:https://www-rsc-org.dcu.idm.oclc.org/journals-book...
Copyright Information:Authors
ID Code:31270
Deposited On:14 Aug 2025 14:05 by Jean-Paul Mosnier . Last Modified 14 Aug 2025 14:05
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