Calculations of dynamic hyperpolarizabilities for small and medium-sized molecules

Publisher Summary This chapter presents calculations of the molecular properties relevant to nonlinear optical (NLO) measurements. Computations involving the gas phase have played an important role in the calibration of experimental results. Hyperpolarizabilities play only one part in the design of good NLO materials. Thermal stability and transparency are also important, and there are several measures, known as “figures of merit,” that meld all of the desired properties together. The calculation of the more relevant dynamic and nonlinear polarizabilities (hyperpolarizabilities) is now feasible for many molecules and at a level of accuracy that in some cases surpasses experiment.

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