Mosnier, Jean-Paul
ORCID: 0000-0002-9312-1754, Kennedy, Eugene T.
ORCID: 0000-0002-0710-5281, Cubaynes, Denis
ORCID: 0009-0005-7019-3156, Bizau, Jean-Marc
ORCID: 0000-0003-0960-9165, Guilbaud, Ségolène
ORCID: 0009-0009-6161-1810 and Carniato, Stéphane
ORCID: 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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