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http://hdl.handle.net/1942/3616
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DC Field | Value | Language |
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dc.contributor.author | SLANINA, Z | - |
dc.contributor.author | LEE, SL | - |
dc.contributor.author | FRANCOIS, Jean-Pierre | - |
dc.contributor.author | KURTZ, J | - |
dc.contributor.author | Adamowicz, L. | - |
dc.contributor.author | SMIGEL, M | - |
dc.date.accessioned | 2007-11-29T09:32:40Z | - |
dc.date.available | 2007-11-29T09:32:40Z | - |
dc.date.issued | 1994 | - |
dc.identifier.citation | MOLECULAR PHYSICS, 81(6). p. 1489-1496 | - |
dc.identifier.issn | 0026-8976 | - |
dc.identifier.uri | http://hdl.handle.net/1942/3616 | - |
dc.description.abstract | The second order Moller-Plesset (MP2) perturbation treatment with the 6-31 G* basis set was applied to cyclic singlet structures of C-9. It has been found that the minimum is a C(s) nonplanar structure located only about 26 kJ mol-1 above the related linear structure. The finding was further confirmed at the MP2/DZP and MP2/6-311G* levels (although with the MP2 frozen-core option only). Two other low-energy saddle points of C2v symmetry are reported and some results for the regular ring. The C(s) minimum should easily undergo an inversion. The analytically computed MP2/6-31G* frequencies of the C(s) structure are probably influenced by an artefact of the method. Relation to the available observed data is discussed. | - |
dc.language.iso | en | - |
dc.publisher | TAYLOR & FRANCIS LTD | - |
dc.title | A nonplanar cyclic minimum-energy structure of singlet C9 | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 1496 | - |
dc.identifier.issue | 6 | - |
dc.identifier.spage | 1489 | - |
dc.identifier.volume | 81 | - |
local.format.pages | 8 | - |
dc.description.notes | LIMBURGS UNIV CENTRUM,DEPT SBG,B-3590 DIEPENBEEK,BELGIUM. UNIV ARIZONA,DEPT CHEM,TUCSON,AZ 85721. CONVEX COMP CORP,RICHARDSON,TX 75083.SLANINA, Z, NATL CHUNG CHENG UNIV,DEPT CHEM,CHIAYI 621,TAIWAN. | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.doi | 10.1080/00268979400101021 | - |
dc.identifier.isi | A1994NK82900017 | - |
item.fullcitation | SLANINA, Z; LEE, SL; FRANCOIS, Jean-Pierre; KURTZ, J; Adamowicz, L. & SMIGEL, M (1994) A nonplanar cyclic minimum-energy structure of singlet C9. In: MOLECULAR PHYSICS, 81(6). p. 1489-1496. | - |
item.contributor | SLANINA, Z | - |
item.contributor | LEE, SL | - |
item.contributor | FRANCOIS, Jean-Pierre | - |
item.contributor | KURTZ, J | - |
item.contributor | Adamowicz, L. | - |
item.contributor | SMIGEL, M | - |
item.accessRights | Closed Access | - |
item.fulltext | No Fulltext | - |
Appears in Collections: | Research publications |
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