Structure And Electronic Properties Of Ionized Pah Clusters

Joblin, Christine

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https://hdl.handle.net/2142/51086 Copy

Description

Title

Structure And Electronic Properties Of Ionized Pah Clusters

Author(s)

Joblin, Christine

Contributor(s)

• Nahon, Laurent
• Garcia, Gustavo A.
• Brechignac, Philippe
• Gamboa, Antonio
• Falvo, Cyril
• Pirali, Olivier
• Pino, Thomas
• Parneix, Pascal
• Spiegelman, Fernand
• Simon, Aude
• Rapacioli, Mathias
• Dontot, Leo
• Bonnamy, Anthony
• Sabbah, Hassan
• Kokkin, Damian L

Issue Date

2014-06-18

Keyword(s)

Mini-symposium: Beyond the Mass-to-Charge Ratio: Spectroscopic Probes of the Structures of Ions

Abstract

Polycyclic aromatic hydrocarbon (PAH) clusters have been proposed as candidates for evaporating very small grains that are revealed by their mid-IR emission at the surface of UV-irradiated clouds in interstellar space\footnote{M.~Rapacioli, C.~Joblin and P.~Boissel \textit{Astron. \& Astrophys.} \underline{\textbf{429}} (2005), 193-204.}. This suggestion is a motivation for further characterization of the properties of these clusters in particular when they are ionized. We have used a molecular beam coupled to the photoelectron-photoion coincidence spectrometer DELICIOUS~II/~III \footnote{G.~Garcia, H.~Soldi-Lose and L.~Nahon \textit{Rev. Sci. Instrum.} \underline{\textbf{80}} (2009), 023102; G.~Garcia, B.~Cunha de Miranda, M.~Tia, S.~Daly, L.~Nahon, \textit{Rev. Sci. Instrum.} \underline{\textbf{84}} (2013), 053112} at the VUV beamline DESIRS of the synchrotron SOLEIL to characterize the electronic properties of cationic coronene (C$_{24}$H$_{12}$) and pyrene (C$_{16}$H$_{10}$) clusters up to the pentamer and heptamer, respectively. These experimental results are analysed in the light of electronic structure calculations. Simulations of the properties of ionized PAH clusters are faced with the difficulty of describing charge delocalization in these large systems. We will show that recent developments combining a Density Functional Tight Binding method with Configuration Interaction scheme\footnote{M.~Rapacioli, A.~ Simon, L.~Dontot and F.~Spiegelman \textit{Phys. Status Solidi B} \underline{\textbf{249}} (2) (2012), 245-258; L.~Dontot, M.~Rapacioli and F.~Spiegelman (2014) \textit{submitted} } is successful in simulating the ionization potential, which gives strong confidence into the predicted structures for these PAH clusters. We will also present current effort to study charge transfer states by performing complementary measurements with the PIRENEA ion trap set-up.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/51086

DOI

https://doi.org/10.15278/isms.2014.WG03

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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