Issue 18, 2005

Modeling the electric field third-order nonlinear responses of an infinite aggregate of hexatriene chains using the electrostatic interaction model

Abstract

A classical electrostatic polarization scheme using the additive distribution procedure has been applied to determine the static longitudinal polarizability and second hyperpolarizability of a all-trans hexatriene molecule in an infinite stretched fiber. The parameters have been derived from ab initio coupled-perturbed Hartree–Fock 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% whereas the second hyperpolarizability increases by as much as 61%. These increases result from the balance between the enhancement of the (hyper)polarizability due to collinear packing and the reduction associated with lateral packing.

Graphical abstract: Modeling the electric field third-order nonlinear responses of an infinite aggregate of hexatriene chains using the electrostatic interaction model

Article information

Article type
Paper
Submitted
03 Jun 2005
Accepted
02 Aug 2005
First published
12 Aug 2005

Phys. Chem. Chem. Phys., 2005,7, 3284-3289

Modeling the electric field third-order nonlinear responses of an infinite aggregate of hexatriene chains using the electrostatic interaction model

M. Guillaume and B. Champagne, Phys. Chem. Chem. Phys., 2005, 7, 3284 DOI: 10.1039/B507882M

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