Résumé
The RHF/6-31G longitudinal vibrational second hyperpolarizabilities of increasingly longer polyacetylene chains have been computed within the double harmonic approximation. The [α2]0,0 contribution converges rapidly with chain length to an asymptotic limit 30% larger than its electronic counterpart. The [μβ]0,0 term converges much more slowly. It is only 4% of the electronic term for C16H18, the longest oligomer considered here, but the ratio is growing rapidly with chain length.
langue originale | Anglais |
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Pages (de - à) | 1047-1050 |
Nombre de pages | 4 |
journal | Synthetic Metals |
Volume | 85 |
Numéro de publication | 1-3 |
Etat de la publication | Publié - 15 mars 1997 |