Abstract
A number of representative hydrocarbons and their complexes with beryllium metal have been considered for the theoretical study of their ground state structures and third-order nonlinear optical properties. The investigated beryllium complexes are mostly charge symmetric and found to be fairly stable. The third-order polarizability of these complexes has been calculated at the B3LYP optimized geometry by employing the HF and MP2 methods and also various DFT functionals for the 6-311++G (p,d) and aug-cc-pVTZ basis set. The NLO property of the chosen hydrocarbons is greatly enhanced on complex formation with Be. The most important characteristics of these complexes are the weaker linear absorption in the visible region and stronger two photon transitions in the ultraviolet region. The magnitude of cubic polarizability of such molecular complexes increases with increase of the linear polarizability. The calculated two photon contribution of second-hyperpolarizability of the Be-complexes is predicted to be rather significant which is also indicated by the maximum two photon cross section. The stronger two photon transitions are associated with the symmetric charge transfer either from the hydrocarbon moiety to beryllium atoms or vice versa. The Be-hydrocarbon complexes may be considered as the promising third-order NLO-phores due to their high optical transparency.
Published Version
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