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Calculations of the Macroscopic Linear and Nonlinear Optical Properties of Nematic Liquid Crystals

Published online by Cambridge University Press:  10 February 2011

Steven M. Risser ,
Kim F. Ferris ,
Gregory J. Exarhos  and
J. Corey Morgan
Steven M. Risser
Affiliation:
Battelle Memorial Institute Columbus, OH 43201
Kim F. Ferris
Affiliation:
Pacific Northwest National Laboratories Richland, WA 99352
Gregory J. Exarhos
Affiliation:
Pacific Northwest National Laboratories Richland, WA 99352
J. Corey Morgan
Affiliation:
Texas A&M University-Commerce Commerce, TX 75429
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Abstract

Many studies have focused on the computation of the structural and electronic properties of liquid crystal molecules in a single static conformation. However, a complete and quantitatively accurate description of the macroscopic optical properties of liquid crystals must also include effects due to the long-range nematic order, the anisotropic local environment surrounding the molecules, and the dynamical fluctuations of the molecules. In this paper, we explore methods to simplify computation of the molecular average second hyperpolarizability of the nematogen 4-n-pentyl-4-cyanobiphenyl (5CB). The model we develop relates changes in the geometrical parameters of the molecule to corresponding changes in the hyperpolarizability. The model is first applied to a simple donor-acceptor substituted polyene, and then to 5CB. Use of a small set of geometrical variables results in a slight increase in the RMS deviation of the predicted hyperpolarizability over the deviation obtained from a complete set. We then discuss the importance of this work for the development of means to calculate macroscopic optical properties.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 597: Symposium PP – Thin Films for Optical Waveguide Devices & Materials … , 1999 , 307
Copyright
Copyright © Materials Research Society 2000

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References

5.0 References

1 Tsuzuki, S., Uchimaru, T., Matsumura, K., Mikami, M., and Tanabe, K., J. Chem. Phys 110, 2858 (1999) and references within.Google Scholar
2 Risser, S.M. and Ferris, K.F., to be submitted to J. Phys. Chem. Google Scholar
3 Rasing, T.. Berkovic, G., Shen, Y.R., Grubb, S.G., and Kim, M.W., Chem. Phys. Lett. 130, 1 (1986).Google Scholar
4 Ponder, J.W., Tinker Version 3.6, Washington University, St. Louis, MO (1996).Google Scholar
5 Allinger, N.L., Yuh, Y.H., and Lii, J.-H., J. Amer. Chem. Soc. 111, 8551 (1989).Google Scholar
6 Dewar, M.J.S., Zoebisch, E.G., Healy, E.F., and Stewart, J.J., J. Am. Chem. Soc. 107, 3902 (1985).Google Scholar
7 MOPAC 93.00, Stewart, J.J.P., Fujitsu Limited, Tokyo, Japan (1993).Google Scholar
8 Kurtz, H.A., Stewart, J.J.P., and Dieter, K.M., J Comp. Chem. 11, 82 (1990).Google Scholar
9 Dupuis, M. and Karna, S., J. Comp. Chem. 12, 487 (1991).Google Scholar
10 Toriumi, H., Yoshida, M., Mikami, M., Takeuchi, M., and Mochizuki, A., J. Phys. Chem. 100, 15207 (1996).Google Scholar
11 Exponent was determined by fitting the CPU times to a power law in the number of orbitals.Google Scholar
12 Ferris, K.F., Exarhos, G.J., and Risser, S.M., Mat. Res. Soc. Proc., Vol. 559, 257(1999).Google Scholar
13 Risser, S.M., Wolfgang, J., and Ferris, K.F., Mol.Cryst. Liq. Cryst. 309, 133, (1998).Google Scholar