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

Karakas, Asli; Unver, Huseyin; Elmali, Ayhan

doi:10.1016/j.theochem.2006.07.012

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

Atıf İçin Kopyala

Karakas A., Unver H., Elmali A.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.774, ss.67-70, 2006 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 774
Basım Tarihi: 2006
Doi Numarası: 10.1016/j.theochem.2006.07.012
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.67-70
Çukurova Üniversitesi Adresli: Hayır

Özet

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.