Résumé
Coupled perturbed Hartree-Fock/6-31G finite oligomer cluster calculations are carried out, which show that solid-state interactions lead to a large decrease in the vibrational hyperpolarizability of all-trans polyacetylene. The vibrational property behaves similarly to the corresponding electronic property with increasing cluster size. Low-frequency collective and interchain modes are very significant for small oligomers, but the high-frequency vibrations that are most important for a single chain become dominant as the chains are lengthened. Since the solid-state interactions do not modify the geometry of the individual chains the decrease of the vibrational and electronic hyperpolarizabilities in polyacetylene is due to direct electronic effects.
langue originale | Anglais |
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Pages (de - à) | 6450-6455 |
Nombre de pages | 6 |
journal | The journal of chemical physics |
Volume | 109 |
Numéro de publication | 15 |
Les DOIs | |
Etat de la publication | Publié - 1 déc. 1998 |