Abstract

DELUQUE-GOMEZ, Julio; ARCON-OSORIO, Antenor  and  CUBILLAN-ACOSTA, Néstor. Taylor-based finite-differences generalized equations for the nonlinear optical properties calculations. Prospect. [online]. 2018, vol.16, n.2, pp.13-23. ISSN 1692-8261.  https://doi.org/10.15665/rp.v16i2.1573.

In this work, a new set of Taylor series based finite differences equations were obtained to calculate nonlinear optical properties of molecular systems. The expressions were derived from the generalized finite differences with arbitrary precision and accuracy. The order of magnitude of truncation in non-axial components of hyperpolarizabilities was corrected. The validation were carried-out by calculating the nonlinear optical properties to 2 set of molecules with experimental values of first and second-order hyperpolarizability available. The molecules were 4-nitro-aniline and 4-cyano-phenol. The field-dependent energy was obtained by Density Functional Theory. The results were compared with the hyperpolarizabilties with the Kurtz and Kamada equations. The best performance was obtained with functionals HSEH1PBE, MN12SX and N12SX. In summary, the generalized equations represent an alternative for β y γ calculations with arbitrary precision and accuracy.

Keywords : Finite differences; Finite field; Hyperpolarizability; DFT; p-Nitroaniline.

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