Accession Number : ADA338860
Title : A Mechanistic Approach to Larger Molecular Third Order Optical Polarizabilities
Descriptive Note : Final rept. 1 Apr 94-30 Sep 97
Corporate Author : TEXAS UNIV AT EL PASO DEPT OF CHEMISTRY
Personal Author(s) : Dirk, Carl W.
PDF Url : ADA338860
Report Date : SEP 1997
Pagination or Media Count : 35
Abstract : AMPAC (Semichem Inc.) AM1 semiempirical calculations on stacked benzenes delocalized ring systems suggest that very large third order polarizabilities (Y) can be obtained. Systems of +2 charge consisting of benzene rings separated by 3A, display finite field zero frequency Y(O;O;O;O)s that are many orders of magnitude larger than any thus far encountered or previously predicted for organics. The ratio of Y to A is an increasing function with system size, suggesting that the nonlinear optical process susceptibility may be able to be increased sufficiently to overcome linear optical losses. Up to 14 rings, the largest systems currently calculated, there is not yet a clear indication of leveling-off or saturation of Y or Y/A. The feasibility of such material systems is discussed, as well as limitations to the calculations that need to be further investigated.
Descriptors : *POLARIZATION, *NONLINEAR OPTICS, BENZENE, COMPUTATIONS, OPTICAL MATERIALS, STACKING, ELECTROMAGNETIC SUSCEPTIBILITY.
Subject Categories : Organic Chemistry
Distribution Statement : APPROVED FOR PUBLIC RELEASE