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.
Original language | English |
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Pages (from-to) | 3284-3289 |
Number of pages | 6 |
Journal | Physical Chemistry Chemical Physics |
Volume | 7 |
Issue number | 18 |
DOIs | |
Publication status | Published - 21 Sept 2005 |