Structure and fragmentation of doubly ionized HNCS-Reference-Cited by-同舟云学术

Structure and fragmentation of doubly ionized HNCS

Published:2024-07-26 Issue:4 Volume:161 Page:
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:

Author:

Wallner Måns¹^ORCID,Olsson Emelie¹^ORCID,Ideböhn Veronica¹^ORCID,Parriani Marco¹²^ORCID,Squibb Richard J.¹,Lundberg Sven¹^ORCID,Cole Daniel¹,Falcinelli Stefano²^ORCID,Stranges Stefano³⁴^ORCID,Brunetti Bruno⁴,Dyke John M.⁵^ORCID,Nyman Gunnar⁶^ORCID,Eland John H. D.¹⁷,Hochlaf Majdi⁸^ORCID,Feifel Raimund¹^ORCID

Affiliation:

1. University of Gothenburg, Department of Physics 1 , Origovägen 6B, 412 58 Gothenburg, Sweden

2. University of Perugia, Department of Civil and Environmental Engineering 2 , Via G. Duranti 93, 06125 Perugia, Italy

3. CNR–Istituto Officina dei Materiali (IOM), Laboratorio TASC 3 , 34149 Trieste, Italy

4. Dipartimento di Chimica e Tecnologia dei Farmaci, Università Sapienza 4 , Roma I-00185, Italy

5. School of Chemistry, University of Southampton 5 , Highfield, Southampton SO17 1BJ, United Kingdom

6. University of Gothenburg, Department of Chemistry and Molecular Biology 6 , Box 462, 405 30 Gothenburg, Sweden

7. Oxford University, Department of Chemistry, Physical and Theoretical Chemistry Laboratory 7 , South Parks Road, Oxford OX1 3QZ, United Kingdom

8. Université Gustave Eiffel 8 , COSYS/IMSE, 5 Bd Descartes, 77454 Champs sur Marne, France

Abstract

Double ionization spectra of isothiocyanic acid (HNCS) have been measured using multi-electron and multi-ion coincidence techniques combined with high-level theoretical calculations. The adiabatic double ionization energy of HNCS is found at 27.1 ± 0.1 eV and is associated with the formation of the X 3A″ ground state of HNCS2+. The characteristics of different dissociation channels are examined and compared to the results of electronic structure calculations obtained by systematically elongating the three bonds H–NCS, HN–CS, and HNC–S. For instance, the adiabatic double ionization energy of the NCS fragment is deduced to be 30.95 ± 0.5 eV. In addition, the C+ and NS+ dissociation channels are of particular interest, possibly indicating the involvement of a structural rearrangement process upon doubly ionizing HNCS.

Publisher

AIP Publishing

Link

https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0215722/20078927/044313_1_5.0215722.pdf

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