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Center for Nonlinear Studies |
Conjugated Energetic Molecules (CEMs) are known to have photon absorption property of carbon based conjugated molecules and high nitrogen content of high explosives (HEs) which makes them ideal for direct optical initiation of photo active HEs . Furthermore, their one-photon absorption (OPA) and two-photon absorption (TPA) occur at optical ranges that could be excited by conventional laser. These optical properties unlike in molecular CEMs, could be influenced by polymorphism in the crystalline CEMs. Polymorphism is a structural variation in crystalline forms of molecules which can be due to crystal packing, existence of different conformers or hydration of the crystals. In this study, time-dependent density functional theory (TD-DFT) was used to investigate the effects of polymorphism on OPA and TPA properties of crystalline CEMsand the fundamental role of intermolecular couplings on nonlinear optical processes.
Host: Chris Neale