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http://hdl.handle.net/1942/3445
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DC Field | Value | Language |
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dc.contributor.author | MARTIN, Jan | - |
dc.contributor.author | EL-YAZAL, Jamal | - |
dc.contributor.author | FRANCOIS, Jean-Pierre | - |
dc.date.accessioned | 2007-11-28T14:06:43Z | - |
dc.date.available | 2007-11-28T14:06:43Z | - |
dc.date.issued | 1996 | - |
dc.identifier.citation | CHEMICAL PHYSICS LETTERS, 252(1-2). p. 9-18 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://hdl.handle.net/1942/3445 | - |
dc.description.abstract | The geometry and harmonic frequencies of linear and cyclic structures of C-5, C-7, C-9, C-11, C-13, and C-15 have been calculated using a hybrid density functional method (B3LYP), and the linear-cyclic isomerism considered using coupled cluster methods. It was established unambiguously that, from C-11 onwards, these molecules prefer cyclic structures. Structures with a blunt apical angle are considerably more stable than the elongated structures found at the MP2 level, which gives a qualitatively incorrect description of the potential surface. The B3PW9 1 (Becke 3-parameter-Perdew-Wang) functional appears to reproduce the CCSD(T) isomerization energies better than its B3LYP (Becke 3-parameter-Lee-Yang-Parr) counterpart. No indication appears to exist for the presence of either cyclic C-7 and C-9, or linear C-11 and C-13, in matrix-trapped graphite vapor. | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.title | Structure and relative energetics of C-2n+1 (n=2-7) carbon clusters using coupled cluster and hybrid density functional methods | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 18 | - |
dc.identifier.issue | 1-2 | - |
dc.identifier.spage | 9 | - |
dc.identifier.volume | 252 | - |
local.format.pages | 10 | - |
dc.description.notes | UNIV ANTWERP,DEPT CHEM,INST MAT SCI,B-2610 WILRIJK,BELGIUM.Martin, JML, LIMBURGS UNIV CENTRUM,DEPT SBG,INST MAT SCI,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM. | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.doi | 10.1016/S0009-2614(96)00180-7 | - |
dc.identifier.isi | A1996UG37400002 | - |
item.fullcitation | MARTIN, Jan; EL-YAZAL, Jamal & FRANCOIS, Jean-Pierre (1996) Structure and relative energetics of C-2n+1 (n=2-7) carbon clusters using coupled cluster and hybrid density functional methods. In: CHEMICAL PHYSICS LETTERS, 252(1-2). p. 9-18. | - |
item.accessRights | Closed Access | - |
item.contributor | MARTIN, Jan | - |
item.contributor | EL-YAZAL, Jamal | - |
item.contributor | FRANCOIS, Jean-Pierre | - |
item.fulltext | No Fulltext | - |
Appears in Collections: | Research publications |
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