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

Karakas A., Unver H., Elmali A.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.774, no.1-3, pp.67-70, 2006 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 774 Issue: 1-3
  • Publication Date: 2006
  • Doi Number: 10.1016/j.theochem.2006.07.012
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.67-70
  • Keywords: nonlinear optics, ab initio calculation, static second hyperpolarizability, frequency-dependent second hyperpolarizability, time-dependent Hartree-Fock, NONLINEAR-OPTICAL PROPERTIES, FUNCTIONAL THEORY CALCULATIONS, GAUSSIAN-BASIS SETS, ROW ATOMS, MOLECULAR CALCULATIONS, QUANTUM-WELLS, AB-INITIO, POLARIZABILITIES, SPECTROSCOPY, DERIVATIVES
  • Ankara University Affiliated: No

Abstract

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 (alpha) and second hyperpolarizabilities (gamma) at lambda = 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. (c) 2006 Elsevier B.V. All rights reserved.