Computational study of static and dynamic nonlinear optical properties of the Zn (II) complex
Abstract
The static and dynamic (frequency-dependent) nonlinear optical (NLO) behaviors of a new complex of zinc (II) ion, [ZnCl2(peta)2] [peta: 4-Pyridinethioamide] were investigated using the density functional theory (DFT)/B3LYP method with 6-311++G (d, p) basis set. Frontier molecular orbital (FMO) energies, band gap, and global reactivity descriptors were calculated at the same levels using the 6-311++G (d, p) basis set. The relationship between molecular hardness and both the static and dynamic first/second-order hyperpolarizabilities was analyzed using the DFT method. The dynamic NLO parameters of the Zn (II) complex were computed at ω = 532 nm (0.0856 au) laser frequency.
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