Characterization of the electronic structure and fate of doubly ionized carbon diselenide

TL;DR

This paper studies the double ionization of carbon diselenide using experiments and advanced computational methods to understand its electronic structure and fragmentation behavior.

Contribution

The study provides new experimental and theoretical insights into the electronic structure and fragmentation of doubly ionized carbon diselenide.

Findings

The lowest experimental double ionization energy of CSe₂ is 24.68 ± 0.20 eV, matching theoretical predictions.

Several fragmentation channels, including repulsive Coulomb explosion pathways, were identified and characterized.

Theoretical and experimental results align well for the energetics and electronic states of CSe₂²⁺ and its fragments.

Abstract

Single photon double ionization of carbon diselenide (\documentclass[12pt]{minimal}
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\begin{document}$${\hbox {CSe}}_{2}$$\end{document}) has been investigated by means of multi-particle coincidence techniques. The interpretation of the experimental spectra is helped by post-Hartree-Fock computations at the Coupled Clusters and Multi-Reference Configuration-Interaction levels to determine the energetics and electronic state potentials of \documentclass[12pt]{minimal}
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\begin{document}$$\hbox {CSe}_2^{2+}$$\end{document} and its fragments. The lowest experimental double ionization energy of \documentclass[12pt]{minimal}
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\begin{document}$${\hbox {CSe}}_{2}$$\end{document} has been found to be 24.68 ± 0.20 eV, reflecting the \documentclass[12pt]{minimal}
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\begin{document}$$\hbox { X} ^3\Sigma ^-_g$$\end{document} ground state, and is in agreement with the theoretical vertical double ionization energy of 24.41 eV. Several fragmentation channels are reported including experimental appearance energies and kinetic energy releases in comparison to theoretical results on their characteristics. In particular, we identify several purely repulsive, Coulomb explosion fragmentation channels.

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