Static and dynamic second hyperpolarizabilities of [FeL(MeOH)Cl]2 (L = N-(5-methylphenyl)-3-methoxysalicylaldimine)

To investigate microscopic third-order nonlinear optical (NLO) behavior of the [FeL(MeOH)Cl]2 (L = N-(5-methylphenyl)-3-methoxysalicylaldimine) metal complex, we have computed both dispersion-free (static) and also frequency-dependent (dynamic) linear polarizabilities (α) and second hyperpolarizabilities (γ) at λ = 825-1125 nm and 1050-1600 nm wavelength areas using time-dependent Hartree-Fock (TDHF) method. According to ab initio calculation results, the title molecule exhibits second hyperpolarizabilities with non-zero values, implying microscopic third-order NLO behavior. © 2006 Elsevier B.V. All rights reserved.