Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3559
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dc.contributor.authorMARTIN, Jan-
dc.contributor.authorEL-YAZAL, Jamal-
dc.contributor.authorFRANCOIS, Jean-Pierre-
dc.date.accessioned2007-11-29T08:18:38Z-
dc.date.available2007-11-29T08:18:38Z-
dc.date.issued1995-
dc.identifier.citationCHEMICAL PHYSICS LETTERS, 242(6). p. 570-579-
dc.identifier.issn0009-2614-
dc.identifier.urihttp://hdl.handle.net/1942/3559-
dc.description.abstractGeometries and harmonic frequencies of linear C-n and cyclic C-2n (n = 2-9) clusters have been studied using the B3LYP (Becke 3-parameter-Lee-Yang-Parr) density functional method and compared with ab initio coupled cluster calculations. For C-2 through C-10, results are of nearly the same quality as those obtained at the CCSD(T)/[3s2p1d] (coupled cluster with all single, double, and quasiperturbative triple substitutions) level, except for relative energies. C-4n clusters (n = 2-4) are polyacetylenic rings with C-2nh symmetry, and C-4n+2 (n = 1-4) clusters are cumulenic rings with C((2n+1)h) symmetry. They have intense infrared absorptions in the 1800-2000 cm(-1) region, in addition to intense vibrations around 500 cm(-1) Tentative assignments of some bands in the 1900-1950 cm(-1) region to cyclic C-14 and C-18 are proposed.-
dc.language.isoen-
dc.publisherELSEVIER SCIENCE BV-
dc.titleStructure and vibrational spectra of carbon clusters Cn (n = 2–10, 12, 14, 16, 18) using density functional theory including exact exchange contributions-
dc.typeJournal Contribution-
dc.identifier.epage579-
dc.identifier.issue6-
dc.identifier.spage570-
dc.identifier.volume242-
local.format.pages10-
dc.description.notesUNIV ANTWERP,INST MAT SCI,DEPT CHEM,B-2610 WILRIJK,BELGIUM.MARTIN, JML, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.bibliographicCitation.oldjcatA1-
dc.identifier.doi10.1016/0009-2614(95)00801-A-
dc.identifier.isiA1995RT13600006-
item.contributorEL-YAZAL, Jamal-
item.contributorFRANCOIS, Jean-Pierre-
item.contributorMARTIN, Jan-
item.fulltextNo Fulltext-
item.fullcitationMARTIN, Jan; EL-YAZAL, Jamal & FRANCOIS, Jean-Pierre (1995) Structure and vibrational spectra of carbon clusters Cn (n = 2–10, 12, 14, 16, 18) using density functional theory including exact exchange contributions. In: CHEMICAL PHYSICS LETTERS, 242(6). p. 570-579.-
item.accessRightsClosed Access-
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