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dc.contributor.CRUESPUniversidade Estadual de Campinaspt_BR
dc.typeArtigo de periódicopt_BR
dc.titleLow-energy electron collisions with pyrrolept_BR
dc.contributor.authorde Oliveira, EMpt_BR
dc.contributor.authorLima, MAPpt_BR
dc.contributor.authorBettega, MHFpt_BR
dc.contributor.authorSanchez, SDpt_BR
dc.contributor.authorda Costa, RFpt_BR
dc.contributor.authorVarella, MTDpt_BR
unicamp.authorda Costa, Romarly F. Varella, Marcio T. do N. Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210170 Sao Paulo, Brazilpt_BR
unicamp.authorde Oliveira, Eliane M. Lima, Marco A. P. Univ Estadual Campinas, Inst Fis Gleb Wataghin, BR-13083970 Campinas, SP, Brazilpt_BR
unicamp.authorBettega, Marcio H. F. Sanchez, Sergio d'A. Univ Fed Parana, Dept Fis, BR-81531990 Curitiba, Parana, Brazilpt_BR
unicamp.authorLima, Marco A. P. CNPEM, Lab Nacl Ciencia & Tecnol Bioetanol CTBE, BR-13083970 Campinas, SP, Brazilpt_BR
dc.subjectbonds (chemical)pt_BR
dc.subjectelectron attachmentpt_BR
dc.subjectelectron impact dissociationpt_BR
dc.subjectmolecule-electron collisionspt_BR
dc.subjectnegative ionspt_BR
dc.subjectorganic compoundspt_BR
dc.subjectpseudopotential methodspt_BR
dc.subjectresonant statespt_BR
dc.subject.wosStrand Breakspt_BR
dc.description.abstractWe report cross sections for low-energy elastic electron scattering by pyrrole, obtained with the Schwinger multichannel method implemented with pseudopotentials. Our calculations indicate pi(*) shape resonances in the B(1) and A(2) symmetries, and two sigma(*) resonances in the A(1) symmetry (the system belongs to the C(2v) point group). The present assignments of pi(*) resonances are very close to those previously reported for the isoelectronic furan molecule, in agreement with electron transmission spectra. The lowest-lying sigma(*) anion is localized on the N-H bond and provides a dissociation coordinate similar to those found in the hydroxyl groups of organic acids and alcohols. This sigma(*)(NH) resonance overlaps the higher-lying pi(*) resonance (possibly both pi(*) states) and could give rise to direct and indirect dissociation pathways, which arise from electron attachment to sigma(*) and pi(*) orbitals, respectively. The photochemistry of pyrrole and 9-H adenine is similar, in particular with respect to the photostability mechanism that allows for the dissipation of the photon energy, and we believe pyrrole would also be a suitable prototype for studies of dissociative electron attachment (DEA) to DNA bases. We point out the connection between the mechanisms of photostability and DEA since both arise from the occupation of sigma(*) and pi(*) orbitals in neutral excited states and in anion states, respectively. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3428620]pt
dc.relation.ispartofJournal Of Chemical Physicspt_BR
dc.relation.ispartofabbreviationJ. Chem. Phys.pt_BR
dc.publisherAmer Inst Physicspt_BR 28pt_BR
dc.identifier.citationJournal Of Chemical Physics. Amer Inst Physics, v. 132, n. 20, 2010.pt_BR
dc.sourceWeb of Sciencept_BR
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)pt_BR
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)pt_BR
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)pt_BR
dc.description.sponsorshipFundacao Araucariapt_BR
dc.description.sponsorship1Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)pt_BR
dc.description.sponsorship1Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)pt_BR
dc.description.sponsorship1Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)pt_BR
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