NSF Award
9761055
*** 9761055 Sekino This Small Business Innovation Research Phase I project will evaluate a new class of nonlinear optical organic compounds, bichromophores, containing both heterocyclic donors and acceptors in the same molecule. These materials have high second order optical nonlinearities, are less toxic and/or carcinogenic and have higher thermal stability than many of the chromophores conventionally studied. Numerical simulations will be used to assist in the materials design. Time Dependent Hartree Fock will be used to obtain the frequency dependent density matrix in order to calculate the dynamic hyperpolarizabilities for large molecules such as bichromophores. Modern theoretical and software engineering techniques make feasible large scale simulations by addressing issues of CPU time and data storage. Synthesis and laser characterization validation will result in selecting a particular type of heterocyclic bichromophore material having the most potential use in optoelectronic devices. The resulting optical materials will have commercial applications in photonics. Photonics is a critical technology finding applications in communications, 3-D data storage, optical computing and also medical applications. The resulting software will satisfy present market demand for large molecular systems simulation software. ***
