23. First Time Electronic Structure Calculation of Poly[μ₂-L-Alanine-μ₃-Sodium Nitrate (I)] Crystals with Non-linear Optical Properties

The abstract should summarize the contents of the paper and should Poly[μ ₂-L-alanine-μ ₃-nitrato-sodium(I)], p-LASN, crystals were grown by the slow evaporation at room temperature technique. The nominal size of the crystals obtained by the method was of 500 nm. Single Crystal Diffraction was carried out in order to determine atomic structure and refine its lattice parameter. The electronic structure was obtained by using the Becke-Lee-Yang-Part and Hartree-Fock approximations with hybrid exchange-correlation three-parameter functional and G-311**G(dp) basis set. After calculations the band gap obtained directly from the density of states was 2.72 eV. The total polarizability obtained was 70.7390, the value for the total hyperpolarizability is 56.0243 and the dipolar moment was 10.6364.