Approaches Toward Systematic Enhancement and Development of Organic Electro-Optic and All-Optic Materials Possessing Unprecedented Magnitudes of Optical Nonlinearity

摘要

AMPAC (Semichem Inc.) AMI semi-empirical calculations on stacked benzene delocalized ring systems suggest that very large order polarizabilities (y) can be obtained. Systems of +2 charge consisting of benzene rings separated by 3 A, display finite-field (FF) zero frequency y(0;0,0,0)s that are many orders of magnitude larger than any thus far commonly encountered or previously predicted for organics. The ratio of the FF ReA is an increasing function with system size for the +2 species and is a decreasing function for the neutral species. Up to 14 rings, the largest systems currently calculated, there is not yet a clear indication of leveling-off or saturation of or y/a. This is discussed in the context of the absence of electron correlation in these SCF- only calculations. The feasibility of such systems is discussed, as well as potentially significant limitation to the calculations that need to be further investigated before the certainty of these predictions can be certified.