PNNL

Abstract

Our density functional theory (DFT) calculated results on the nonlinear optical properties for benzene derivatives, fullerene, metalloporphyrines, and metallocenes are reviewed. The first- and second-order hyperpolarizalities of selected benzene derivatives were calculated and compared to experimental numbers. It is found that the inclusion of field-included polarization (FIP) functions is indispensable for performing an accurate prediction. It is also found that hte nonlocal DFT calculations with FIP functions yield values which are comparable to those at teh ab initio MP-2 (Moller-Plesset second-order perturbation) level. Based on these results, the NLO properties of hte other compounds such as metalloporphines, and metallocenes have been predicted.