Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/7710
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dc.contributor.authorDELEUZE, Michael-
dc.date.accessioned2007-12-20T16:18:40Z-
dc.date.available2007-12-20T16:18:40Z-
dc.date.issued2002-
dc.identifier.citationJournal of chemical physics, 116. p. 7012-7026-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/1942/7710-
dc.description.abstractAn exhaustive investigation of the outer-valence ionization spectra of azulene, phenanthrene, pyrene, chrysene, triphenylene, and perylene is presented. The analysis is based on one-particle Green's function calculations performed upon correlated [density-functional theory/Becke three-parameter Lee-Yang-Parr (DFT/B3LYP)] geometries using the third-order outer-valence Green's function [OVGF] and algebraic-diagrammatic construction [ADC(3)] schemes, as well as basis sets of improving quality (6-31G, 6-31G(*), cc-pVDZ). The ionization bands of polycyclic aromatic hydrocarbons show a great diversity, which reflects the strong impact of the molecular architecture on orbital energies. Despite the intricacy of ionization spectra and the extent of the shake-up contamination in the pi- and sigma-band systems, the ADC(3) results enable consistent insights into available ultraviolet photoelectron measurements, up to the inner-valence region. They also indirectly support recent assignments of low-lying pi(*)<--π doublet excitations in the electronic absorption spectrum of the pyrene and perylene cations by means of time-dependent density functional theory [J. Chem. Phys. 111, 8904 (1999)]. It has been found that OVGF pole strengths smaller than 0.85 very systematically foretell a breakdown of the orbital picture of ionization at the ADC(3) level.-
dc.language.isoen-
dc.publisherACS-
dc.titleValence one-electron and shake-up ionization bands of polycyclic aromatic hydrocarbons: II: azulene, phenanthrene, pyrene, chrysene, triphenylene, and perylene-
dc.typeJournal Contribution-
dc.identifier.epage7026-
dc.identifier.spage7012-
dc.identifier.volume116-
local.bibliographicCitation.jcatA1-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.bibliographicCitation.oldjcatA1-
dc.identifier.doi10.1063/1.1462615-
dc.identifier.isi000174973600018-
item.validationecoom 2003-
item.accessRightsClosed Access-
item.fulltextNo Fulltext-
item.fullcitationDELEUZE, Michael (2002) Valence one-electron and shake-up ionization bands of polycyclic aromatic hydrocarbons: II: azulene, phenanthrene, pyrene, chrysene, triphenylene, and perylene. In: Journal of chemical physics, 116. p. 7012-7026.-
crisitem.journal.issn0021-9606-
crisitem.journal.eissn1089-7690-
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