J/ApJ/729/94ivo://CDS.VizieR/J/ApJ/729/94doi:10.26093/cds/vizier.17290094CDSRicca A.Bauschlicher C.W.JRAllamandola L.J.2012-11-14T10:39:04Z2012-10-25T12:24:18ZCDS support team

CDS, Observatoire de Strasbourg, 11 rue de l'Universite, F-67000 Strasbourg, France

cds-question@unistra.fratomic-physicsinterstellar-mediumastronomical-modelsPolycyclic aromatic hydrocarbon (PAH) growth and destruction are thought to proceed via the occasional incorporation of five- and seven-membered fused ring defects in the hexagonal carbon skeleton. Using density functional theory, this paper investigates the effect such five- and seven-membered fused ring defects have on the infrared spectra of ovalene (OV; C_32_H_14_), circumovalene (c-OV; C_66_H_20_), and circumcircumovalene (cc-OV; C_112_H_26_). The defects make only small changes to the overall infrared (IR) spectra, both in the mid-IR and in the far-IR, of these species. In addition to small shifts in the positions of the bands between the PAHs with and without defects, the most common effect of the defects is to increase the number of bands. Except for an anion with the Stone-Wales defect, all of the species studied have the C-C stretching band at 6.3um or at longer wavelengths, the position in Classes B and C astronomical PAH spectra. In the case of the Stone-Wales anion, the band falls at 6.20um, suggesting that further study of defects is probably worthwhile, as some PAHs with defects might be important in those sources (Class A) that show a C-C stretching band that falls near 6.2um.2011ApJ...729...94Rhttps://cdsarc.cds.unistra.fr/viz-bin/cat/J/ApJ/729/94CatalogResearchIsServedByTAP VizieR generic servicerelated-toJ/A+A/527/A109 : Dust and PAH emission SEDs of disk galaxies (Popescu+, 2011)J/ApJ/705/885 : PAH in galaxies at z~0.1 (O'Dowd+, 2009)J/ApJ/662/1309 : Rotational spectra of small PAHs (Thorwirth+, 2007)J/A+A/319/318 : PAH hypothesis (Pauzat+ 1997)https://cds.unistra.fr/vizier-org/licences_vizier.htmlhttps://vizier.cds.unistra.fr/viz-bin/VizieR-2?-source=J/ApJ/729/94https://vizier.iucaa.in/viz-bin/VizieR-2?-source=J/ApJ/729/94http://vizieridia.saao.ac.za/viz-bin/VizieR-2?-source=J/ApJ/729/94https://vizier.cds.unistra.fr/viz-bin/votable?-source=J/ApJ/729/94https://vizier.iucaa.in/viz-bin/votable?-source=J/ApJ/729/94http://vizieridia.saao.ac.za/viz-bin/votable?-source=J/ApJ/729/94GETtext/xml+votablehttps://tapvizier.cds.unistra.fr/TAPVizieR/tapdefaultJ/ApJ/729/94/table2Summary of the 6-15 microns band position maxima and integrated band intensitiesrecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintMolIDMolecule identification (1)meta.id;meta.maincharlam+[5.7/16]? Cation band position maximumumem.wlfloatnullableInt+? Cation integrated band intensity (1)km/molmeta.code;spect.line.intensityfloatnullablelam0[5.7/16]? Neutral band position maximumumem.wlfloatnullableInt0? Neutral integrated band intensity (1)km/molmeta.code;spect.line.intensityfloatnullablelam-[5.7/16]? Anion band position maximumumem.wlfloatnullableInt-? Anion integrated band intensity (1)km/molmeta.code;spect.line.intensityfloatnullable