An experimental and theoretical characterization of the electronic structure of doubly ionised disulfur

Emelie Olsson; Tarek Ayari; Veronica Ideböhn; Måns Wallner; Richard J Squibb; Jonas Andersson; Andreas Hult Roos; Stefano Stranges; John M Dyke; John H D Eland; Majdi Hochlaf; Raimund Feifel

doi:10.1038/s41598-022-16327-8

An experimental and theoretical characterization of the electronic structure of doubly ionised disulfur

Sci Rep. 2022 Jul 18;12(1):12236. doi: 10.1038/s41598-022-16327-8.

Authors

Emelie Olsson¹, Tarek Ayari², Veronica Ideböhn¹, Måns Wallner¹, Richard J Squibb¹, Jonas Andersson¹, Andreas Hult Roos^{1

3}, Stefano Stranges^{4

5}, John M Dyke⁶, John H D Eland⁷, Majdi Hochlaf⁸, Raimund Feifel⁹

Affiliations

¹ Department of Physics, University of Gothenburg, Origovägen 6B, 412 58, Gothenburg, Sweden.
² Université Gustave Eiffel, COSYS/IMSE, 5 Bd Descartes, 77454, Champs sur Marne, France.
³ ELI Beamlines, Institute of Physics AS CR, v.v.i., Na Slovance 2, 182 21, Prague 8, Czech Republic.
⁴ IOM-CNR Tasc, SS-14, Km 163.5 Area Science Park Basovizza, 34149, Trieste, Italy.
⁵ Dipartimento di Chimica e Tecnologie del Farmaco, Universitá Sapienza, 00185, Rome, Italy.
⁶ School of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, UK.
⁷ Department of Chemistry, Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford, OX1 3QZ, UK.
⁸ Université Gustave Eiffel, COSYS/IMSE, 5 Bd Descartes, 77454, Champs sur Marne, France. majdi.hochlaf@univ-eiffel.fr.
⁹ Department of Physics, University of Gothenburg, Origovägen 6B, 412 58, Gothenburg, Sweden. raimund.feifel@physics.gu.se.

Abstract

Using time-of-flight multiple electron and ion coincidence techniques in combination with a helium gas discharge lamp and synchrotron radiation, the double ionisation spectrum of disulfur (S[Formula: see text]) and the subsequent fragmentation dynamics of its dication are investigated. The S[Formula: see text] sample was produced by heating mercury sulfide (HgS), whose vapour at a suitably chosen temperature consists primarily of two constituents: S[Formula: see text] and atomic Hg. A multi-particle-coincidence technique is thus particularly useful for retrieving spectra of S[Formula: see text] from ionisation of the mixed vapour. The results obtained are compared with detailed calculations of the electronic structure and potential energy curves of S[Formula: see text] which are also presented. These computations are carried out using configuration interaction methodology. The experimental results are interpreted with and strongly supported by the computational results.