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Proceedings Paper

Time-evolved optical properties of liquid crystalline molecules
Author(s): Kim F. Ferris; Gregory J. Exarhos; Steven M. Risser
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Paper Abstract

While many studies have focused on the computation of static properties of small organic molecules, dynamic fluctuations can introduce important perturbations to the electronic structure and subsequent optical properties. In this paper, we present results from combined molecular dynamics/quantum mechanical calculations on the linear and nonlinear optical properties of 5-alkyl-cyanobiphenyl molecule. As opposed to the static structure commonly used in computations of optical properties, the dynamic picture requires a number of configurations with unique optical properties. As an example, the torsion angle between the phenyl rings in the optimal static picture is 40.1 degrees, but is better described as a probability distribution in the time dependent problem. Simulations of the nematic phase using periodic boundary conditions further emphasize the importance of these fluctuations on the electronic structure of this system.

Paper Details

Date Published: 7 April 1999
PDF: 9 pages
Proc. SPIE 3578, Laser-Induced Damage in Optical Materials: 1998, (7 April 1999); doi: 10.1117/12.344443
Show Author Affiliations
Kim F. Ferris, Pacific Northwest National Labs. (United States)
Gregory J. Exarhos, Pacific Northwest National Labs. (United States)
Steven M. Risser, Texas A&M Univ. (United States)


Published in SPIE Proceedings Vol. 3578:
Laser-Induced Damage in Optical Materials: 1998
Gregory J. Exarhos; Arthur H. Guenther; Mark R. Kozlowski; Keith L. Lewis; M. J. Soileau, Editor(s)

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