Linear optical transmission measurements and computational study of linear polarizabilities, first hyperpolarizabilities of a dinuclear iron(III) complex
Linear optical transmission measurements and computational study of linear polarizabilities, first hyperpolarizabilities of a dinuclear iron(III) complex
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DOI：
10.1016/j.saa.2006.12.029
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发表时间：
2007-11-01
影响因子：
4.4
通讯作者：
Unver, Huseyin
中科院分区：
文献类型：
--
作者：
Karakas, Ash;Elmali, Ayhan;Unver, Huseyin
研究了双核金属配合物[FeL(MeOH)Cl](2)(L=N-(5-甲基苯基)-3-甲氧基三氯二胺)的光学透射谱。线性光学表征表明，该分子在可见光范围内具有透明性。为了了解化合物的线性光学和微观二阶非线性光学(NLO)行为，我们用有限场二阶Moller-Plesset微扰(FFMP2)方法计算了电偶极矩(Mu)和无色散第一超极化率(β)，并用含时Hartree-Fock(TDHF)方法计算了无色散线性极化率(α)、线性光谱内随频率变化的线性极化率和第一超极化率lambda=730-1050和1000-1400 nm。从头计算结果表明，所研究的络合物可能具有非零值的线性光学和微观非线性光学行为。(C)2006爱思唯尔B.V.保留所有权利。
The optical transmission spectral study of a dinuclear metal complex [FeL(MeOH)Cl](2) (L = N-(5-methylphenyl)-3-methoxysaticylaldimine) has been carried out. The linear optical characterization shows that this molecule has transparency in the visible range. To understand linear optical and microscopic second-order nonlinear optical (NLO) behavior of the compound, we have computed the electric dipole moment (mu) and dispersion-free first hyperpolarizabilities (beta) using Finite Field second-order Moller-Plesset perturbation (FF MP2) procedure; and also dispersion-free linear polarizabilities (alpha), frequency-dependent linear polarizabilities within the linear optical spectrum and first hyperpolarizabilities lambda = 730-1050 and 1000-1400 ran wavelength areas using time-dependent Hartree-Fock (TDHF) method. The ab-initio calculation results reveal that the examined complex might have linear optical and microscopic NLO behavior with non-zero values. (C) 2006 Elsevier B.V. All rights reserved.