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Intermolecular Effects on Third Order Nonlinear Optical Properties

Published online by Cambridge University Press:  25 February 2011

D. S. Dudis ,
A. T. Yeates  and
H. A. Kurtz
D. S. Dudis
Affiliation:
Polymer Branch, Wright Laboratories, Wright Patterson AFB, OH 45433–6533
A. T. Yeates
Affiliation:
Polymer Branch, Wright Laboratories, Wright Patterson AFB, OH 45433–6533
H. A. Kurtz
Affiliation:
Department of Chemistry, Memphis State University, Memphis, TN 38152
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Abstract

Hartree-Fock ab initio calculations have been used to examine the magnitude of non-polar intermolecular interactions on polarizabilities and second hyperpolarizabilities. In the present case two ethylene molecules were examined in a cofacial interaction. Basis set requirements and correlation effects were considered in deriving the intermolecular potential. Two basis sets were considered for the intermolecular interactions at the Hartree-Fock level, while one set of calculations was performed with corrections for correlation. It is found that intermolecular contacts at the van der Waals distance has little effect on the molecular second hyperpolarizability, but it is not clear what the effect would be for longer oligomers.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 247: Symposium N – Electrical, Optical, and Magnetic Properties of Organic Solid State Materials , 1992 , 93
Copyright
Copyright © Materials Research Society 1992

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References

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