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http://hdl.handle.net/1942/7710
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DC Field | Value | Language |
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dc.contributor.author | DELEUZE, Michael | - |
dc.date.accessioned | 2007-12-20T16:18:40Z | - |
dc.date.available | 2007-12-20T16:18:40Z | - |
dc.date.issued | 2002 | - |
dc.identifier.citation | Journal of chemical physics, 116. p. 7012-7026 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/1942/7710 | - |
dc.description.abstract | An 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.iso | en | - |
dc.publisher | ACS | - |
dc.title | Valence one-electron and shake-up ionization bands of polycyclic aromatic hydrocarbons: II: azulene, phenanthrene, pyrene, chrysene, triphenylene, and perylene | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 7026 | - |
dc.identifier.spage | 7012 | - |
dc.identifier.volume | 116 | - |
local.bibliographicCitation.jcat | A1 | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.doi | 10.1063/1.1462615 | - |
dc.identifier.isi | 000174973600018 | - |
item.accessRights | Closed Access | - |
item.contributor | DELEUZE, Michael | - |
item.fullcitation | DELEUZE, 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. | - |
item.validation | ecoom 2003 | - |
item.fulltext | No Fulltext | - |
crisitem.journal.issn | 0021-9606 | - |
crisitem.journal.eissn | 1089-7690 | - |
Appears in Collections: | Research publications |
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