Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

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dc.contributor.author Champagne, Benoît
dc.contributor.author Luis Luis, Josep Maria
dc.contributor.author Duran i Portas, Miquel
dc.contributor.author Andrés, José Luís
dc.contributor.author Kirtman, Bernard
dc.date.issued 2000
dc.identifier.citation Champagne, B., Luis, J.M., Duran, M., Andrés, J.L., i Kirtman, B. (2000). Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers. Journal of Chemical Physics, 112 (2), 1011-1019. Recuperat 10 febrer 2011, a http://link.aip.org/link/doi/10.1063/1.480651
dc.identifier.issn 0021-9606 (versió paper)
dc.identifier.issn 1089-7690 (versió electrònica)
dc.identifier.uri http://hdl.handle.net/10256/3236
dc.description.abstract Restricted Hartree-Fock 6-31G calculations of electrical and mechanical anharmonicity contributions to the longitudinal vibrational second hyperpolarizability have been carried out for eight homologous series of conjugated oligomers - polyacetylene, polyyne, polydiacetylene, polybutatriene, polycumulene, polysilane, polymethineimine, and polypyrrole. To draw conclusions about the limiting infinite polymer behavior, chains containing up to 12 heavy atoms along the conjugated backbone were considered. In general, the vibrational hyperpolarizabilities are substantial in comparison with their static electronic counterparts for the dc-Kerr and degenerate four-wave mixing processes (as well as for static fields) but not for electric field-induced second harmonic generation or third harmonic generation. Anharmonicity terms due to nuclear relaxation are important for the dc-Kerr effect (and for the static hyperpolarizability) in the σ-conjugated polymer, polysilane, as well as the nonplanar π systems polymethineimine and polypyrrole. Restricting polypyrrole to be planar, as it is in the crystal phase, causes these anharmonic terms to become negligible. When the same restriction is applied to polymethineimine the effect is reduced but remains quantitatively significant due to the first-order contribution. We conclude that anharmonicity associated with nuclear relaxation can be ignored, for semiquantitative purposes, in planar π-conjugated polymers. The role of zero-point vibrational averaging remains to be evaluated
dc.format.mimetype application/pdf
dc.language.iso eng
dc.publisher American Institute of Physics
dc.relation.isformatof Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.480651
dc.relation.ispartof © Journal of Chemical Physics, 2000, vol. 112, núm. 2, p. 1011-1019
dc.relation.ispartofseries Articles publicats (D-Q)
dc.rights Tots els drets reservats
dc.subject Dinàmica molecular
dc.subject Polarització (Electricitat)
dc.subject Polímers
dc.subject Molecular dynamics
dc.subject Polarization (Electricity)
dc.subject Polymers
dc.title Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers
dc.type info:eu-repo/semantics/article
dc.identifier.doi http://dx.doi.org/10.1063/1.480651


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