Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/76611
Type: Artigo de periódico
Title: A PARAMETRIC METHOD-3 (PM3) STUDY OF TRANS-STILBENE
Author: GALVAO, DS
SOOS, ZG
RAMASESHA, S
ETEMAD, S
Abstract: We report a comparative modified neglect of diatomic overlap (MNDO), Austin method one (AMI), 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 AMI, at least for tS. PM3 predicts, in contrast with MNDO, AMI 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.
Country: EUA
Editor: Amer Inst Physics
Rights: aberto
Date Issue: 1993
Appears in Collections:Unicamp - Artigos e Outros Documentos

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