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DC Field | Value | Language |
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dc.contributor.author | DELEUZE, Michael | - |
dc.contributor.author | GIUFFREDA, Maria | - |
dc.contributor.author | FRANCOIS, Jean-Pierre | - |
dc.date.accessioned | 2007-12-20T15:54:14Z | - |
dc.date.available | 2007-12-20T15:54:14Z | - |
dc.date.issued | 2002 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY A, 106(23). p. 5626-5637 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | http://hdl.handle.net/1942/4957 | - |
dc.description.abstract | The 1h (one-hole) and 2h-1p (two-hole; one-particle) shake-up bands in the valence ionization spectrum of odd-membered carbon rings (C-5, C-7, C-9, C-11) are investigated by means of the third-order algebraic diagrammatic construction [ADC(3)] scheme for the one-particle Green's function. Despite a severe dispersion of the sigma- and pi- ionization intensity over intricately dense sets of satellites, the present study undoubtedly confirms that structural fingerprints in ionization spectra could be usefully exploited to discriminate the cyclic C-5, C-7, C-9, and C-11 species from their linear counterparts in plasma conditions. Such spectra could also be used to indirectly trace very fine details of the molecular structure, such as bond length alternations, out-of-plane distortions, or the strength of cyclic strains. Both structurally and electronically, the cyclic isomers of the C-5 and C-9 clusters must be described as even-twisted cumulenic tori, whereas the C-7 and C-11 cyclic species are simply planar polyynic rings. In comparison with their linear counterparts, all species display an intrinsically lower propensity to electronic excitations, marked by a rather significant increase of the fundamental HOMO-LUMO band gap. On the other hand, the lower symmetry of the cyclic clusters, C-5 and C-9 in particular, permits many more configuration interactions in the cation. The ultimate outcome of these two opposite factors is, overall, a severe enhancement of the shake-up fragmentation of ionization bands, compared with the linear isomers. | - |
dc.language.iso | en | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject.other | DENSITY-FUNCTIONAL THEORY; EXACT EXCHANGE CONTRIBUTIONS; PARTICLE GREENS-FUNCTION; COUPLED-CLUSTER; PROPAGATOR THEORY; BASIS-SETS; MOLECULES; SPECTRA; ATOMS; SPECTROSCOPY | - |
dc.title | Valence one-electron and shake-up ionization bands of carbon clusters. III. The Cn (n=5,7,9,11) rings | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 5637 | - |
dc.identifier.issue | 23 | - |
dc.identifier.spage | 5626 | - |
dc.identifier.volume | 106 | - |
local.bibliographicCitation.jcat | A1 | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.doi | 10.1021/jp014 | - |
dc.identifier.isi | 000176161700011 | - |
item.fulltext | No Fulltext | - |
item.contributor | DELEUZE, Michael | - |
item.contributor | GIUFFREDA, Maria | - |
item.contributor | FRANCOIS, Jean-Pierre | - |
item.accessRights | Closed Access | - |
item.fullcitation | DELEUZE, Michael; GIUFFREDA, Maria & FRANCOIS, Jean-Pierre (2002) Valence one-electron and shake-up ionization bands of carbon clusters. III. The Cn (n=5,7,9,11) rings. In: JOURNAL OF PHYSICAL CHEMISTRY A, 106(23). p. 5626-5637. | - |
item.validation | ecoom 2003 | - |
crisitem.journal.issn | 1089-5639 | - |
crisitem.journal.eissn | 1520-5215 | - |
Appears in Collections: | Research publications |
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