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首页> 外文期刊>Canadian Journal of Pure and Applied Sciences >LINEAR AND NON LINEAR OPTICAL PROPERTIES OF ELECTRON DONOR AND ACCEPTOR PYRIDINE MOIETY: A STUDY BY AB INITIO AND DFT METHODS
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LINEAR AND NON LINEAR OPTICAL PROPERTIES OF ELECTRON DONOR AND ACCEPTOR PYRIDINE MOIETY: A STUDY BY AB INITIO AND DFT METHODS

机译：电子供体和受体吡啶部分的线性和非线性光学性质：从头算和DFT方法的研究

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The Donor-Acceptor type conjugated molecular structures containing pyridine as a bridge have been explored for Non linear optical properties. The ab- initio Hartee Fock calculations and Density Functional Theory with B3LYP method have been carried out employing 6-31G basis set. The dipole moments (μ), polarizability (α), first hyperpolarizability (β), and HOMO-LUMO energy gap are calculated using the same level of theory. The dependence of the hyperpolarizability of different molecular structure on the nature of donor and acceptor on the pyridine is discussed on the basis of molecular orbital picture. Of all the molecular systems studied, the molecular system containing nitro as an acceptor and dimethylaniline as a donor is found to have largest value of hyperpolarizability; 49.92 X 10 -30 esu and 164.61x10 -30 esu with ab-initio/HF and DFT/B3LYP respectively. The large value of β for the Donor-Acceptor pyridine derivative suggests the potential applications of these molecular systems in the development of non linear materials.
机译：已经研究了具有吡啶作为桥的供体-受体型共轭分子结构的非线性光学性质。从头算起Hartee Fock计算和使用B3LYP方法的密度泛函理论已采用6-31G基集进行。偶极矩（μ），极化率（α），第一超极化率（β）和HOMO-LUMO能隙是使用相同水平的理论来计算的。基于分子轨道图，讨论了不同分子结构的超极化能力对吡啶供体和受体性质的依赖性。在所有研究的分子系统中，发现含有硝基作为受体和二甲基苯胺作为供体的分子系统具有最大的超极化能力;分别具有ab-initio / HF和DFT / B3LYP的49.92 X 10 -30 esu和164.61x10 -30 esu。供体-受体吡啶衍生物的β值很大，表明这些分子系统在非线性材料开发中的潜在应用。

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