Résumé
A classical electrostatic polarization scheme using the additive distribution procedure has been applied to determine the longitudinal polarizability of an all-trans hexatriene molecule in an infinite stretched fiber. The parameters have been derived from ab initio CPHF/6-31G calculations and the electrostatic scheme has been validated via comparison with ab initio results on small clusters. Upon packing the polarizability of all-trans hexatriene increases by 7%. This small increase results from the balance between the enhancement of the polarizability due to collinear packing and the reduction associated with lateral packing.
langue originale | Anglais |
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Pages (de - à) | 385-390 |
Nombre de pages | 6 |
journal | Structural chemistry |
Volume | 15 |
Numéro de publication | 5 |
Les DOIs | |
Etat de la publication | Publié - 1 oct. 2004 |