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Proceedings Paper

Aromaticity and conjugation effects on the nonlinear optical properties of multidimensional molecules
Author(s): Beatriz H. Cardelino; Craig E. Moore
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Paper Abstract

This investigation explores the effect that aromatic subgroups have on the nonlinear optical properties of highly conjugated multi-dimensional molecules. In particular, carbon-cage fullerenes, porphyrins and phthalocyanines have been studied The optimized geometries were determined from all-electron ab-initio calculations. The nonlinear properties were obtained using the finite field approximation. Data of polarization versus static electric field was obtained from valence-electron semi-empirical calculations using the AMI Hamiltonian. The static electric fields were created using a variety of conditions. Polynomial fits were performed with 14 to 400 data points. The nonlinear properties were extracted from expansions of order four to sixteen. These last three conditions allowed estimation and minimization of the uncertainty in the results. Aromaticity was evaluated by analyzing the molecular geometry.

Paper Details

Date Published: 1 November 1996
PDF: 9 pages
Proc. SPIE 2852, Nonlinear Optical Properties of Organic Materials IX, (1 November 1996); doi: 10.1117/12.256171
Show Author Affiliations
Beatriz H. Cardelino, Spelman College (United States)
Craig E. Moore, NASA Marshall Space Flight Ctr. (United States)

Published in SPIE Proceedings Vol. 2852:
Nonlinear Optical Properties of Organic Materials IX
Gustaaf R. Moehlmann, Editor(s)

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