A Parametric Method 3 (pm3) Study Of Trans-stilbene

dc.creatorGalvao D.S.
dc.creatorSoos Z.G.
dc.creatorRamasesha S.
dc.creatorEtemad S.
dc.date1993
dc.date2015-06-30T14:34:37Z
dc.date2015-11-26T14:44:11Z
dc.date2015-06-30T14:34:37Z
dc.date2015-11-26T14:44:11Z
dc.date.accessioned2018-03-28T21:52:49Z
dc.date.available2018-03-28T21:52:49Z
dc.identifier
dc.identifierJournal Of Chemical Physics. , v. 98, n. 4, p. 3016 - 3021, 1993.
dc.identifier219606
dc.identifier
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-0000891442&partnerID=40&md5=bb4c3fc7cb88d5fcdcabee0870389756
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/99910
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/99910
dc.identifier2-s2.0-0000891442
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1252014
dc.descriptionWe report a comparative modified neglect of diatomic overlap (MNDO), Austin method one (AM1), and parametric method 3 (PM3) study of trans-stilbene (tS) in its ground, excited (singlet and triplet), and ionic (positive and negative polarons and bipolarons) states. We have also calculated the barrier for ring rotation about the backbone single bond. Our results show that PM3 geometries are superior to MNDO and AM1, at least for tS. PM3 predicts, in contrast with MNDO, AM1 and even ab initio 3-21G, a coplanar structure for tS, in accordance with recent experimental data. Singlet and triplet energies obtained from heats of formation are in surprisingly good agreement with experimental data. © 1993 American Institute of Physics.
dc.description98
dc.description4
dc.description3016
dc.description3021
dc.languageen
dc.publisher
dc.relationJournal of Chemical Physics
dc.rightsaberto
dc.sourceScopus
dc.titleA Parametric Method 3 (pm3) Study Of Trans-stilbene
dc.typeArtículos de revistas


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