Article (Scientific journals)
Low-lying, Rydberg states of polycyclic aromatic hydrocarbons (PAHs) and cyclic alkanes
Bohl, E.; Mignolet, Benoît; Johansson, J. O. et al.
2017In Physical Chemistry Chemical Physics, 19 (35), p. 24090-24099
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Abstract :
[en] TD-DFT calculations of low-lying, Rydberg states of a series of polycyclic hydrocarbons and cyclic alkanes are presented. Systematic variations in binding energies and photoelectron angular distributions for the first members of the s, p and d Rydberg series are predicted for increasing molecular complexity. Calculated binding energies are found to be in very good agreement with literature values where they exist for comparison. Experimental angle-resolved photoelectron spectroscopy results are presented for coronene, again showing very good agreement with theoretical predictions of binding energies and also for photoelectron angular distributions. The Dyson orbitals for the small "hollow" carbon structures, cubane, adamantane and dodecahedrane, are shown to have close similarities to atomic s, p and d orbitals, similar to the superatom molecular orbitals (SAMOs) reported for fullerenes, indicating that these low-lying, diffuse states are not restricted to π-conjugated molecules. © 2017 the Owner Societies.
Disciplines :
Chemistry
Author, co-author :
Bohl, E. ;  EaStCHEM, School of Chemistry, University of Edinburgh, Edinburgh, United Kingdom
Mignolet, Benoît  ;  Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de chimie physique théorique
Johansson, J. O.;  EaStCHEM, School of Chemistry, University of Edinburgh, Edinburgh, United Kingdom
Remacle, Françoise  ;  Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de chimie physique théorique
Campbell, E. E. B.;  EaStCHEM, School of Chemistry, University of Edinburgh, Edinburgh, United Kingdom, Division of Quantum Phases and Devices, School of Physics, Konkuk University, Seoul 05029, South Korea
 These authors have contributed equally to this work.
Language :
English
Title :
Low-lying, Rydberg states of polycyclic aromatic hydrocarbons (PAHs) and cyclic alkanes
Publication date :
2017
Journal title :
Physical Chemistry Chemical Physics
ISSN :
1463-9076
eISSN :
1463-9084
Publisher :
Royal Society of Chemistry
Volume :
19
Issue :
35
Pages :
24090-24099
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif
Funders :
F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE]
Consortium des Equipements de Calcul Intensif (CECI) for computational resources (FNRS 2.5020.11)
FNRS research project T.0132.16.
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since 17 December 2017

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