(hyper)polarizability Evolution in the Series H-C≡C-C≡C-CX_3, X = H, F, Cl, Br and I

机译：H-C≡C-C≡C-CX_3系列的（超）极化率演化，X = H，F，Cl，Br和I

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We studied the evolution of dipole moment (μ_α), dipole polarizability (α_(αβ)), first (β_(αβγ)) and second (γ_(αβγδ)) (hyper)polarizabilities in the series H-C≡C-C≡C-CX_3, X = H, F, Cl, Br and I, relying on second order Moller Plesset perturbation theory (MP2) and specially designed basis sets. Studies of the hyperpolarizability evolution in such systems are of grate importance for the non-linear optical behaviour of molecules and material science.

机译：我们研究了HC≡CC≡C-CX_3系列中偶极矩（μ_α），偶极极化率（α_（αβ）），第一个（β_（αβγ））和第二个（γ_（αβγδ））（超）极化率的演化， X = H，F，Cl，Br和I，这取决于二阶Moller Plesset微扰理论（MP2）和经过特殊设计的基集。在这类系统中超极化性演化的研究对于分子和材料科学的非线性光学行为至关重要。

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《Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A》|2005年|659-662|共4页
会议地点 Loutraki(GR)
作者
P. KARAMANIS; G.MAROULIS;
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作者单位

Department of Chemistry University ofPatras, GR-26500 Patras, Greece;

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原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
polarizability; hyperpolarizability; substituted diacetylenes; conjugated molecules;

机译：极化率超极化性取代的二乙炔;共轭分子;

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1. Comparison of conventional ab initio and DFT quantum chemical methods. The electric moments and (hyper)polarizability of H-C≡C-C≡C-H as a test case [J] . Panaghiotis Karamanis, George Maroulis Match . 2005,第2期

机译：常规从头算和DFT量子化学方法的比较。 H-C≡C-C≡C-H的电力矩和（超）极化率作为测试案例
2. Ab Initio Determination of the Electric Multipole Moments and Static (Hyper)polarizability of HCCX, X = F, Cl, Br, and I [J] . George Maroulis Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2003,第4期

机译：从头开始确定HCCX的电多极矩和静态（超）极化率，X = F，Cl，Br和I
3. Electric Multipole Moments and (Hyper)Polarizability of X–C≡C–X, X = F, Cl, Br and I [J] . George Maroulis International Journal of Molecular Sciences . 2003,第5期

机译：X–C≡C–X的电多极矩和（超）极化率，X = F，Cl，Br和I
4. (hyper)polarizability Evolution in the Series H-C≡C-C≡C-CX_3, X = H, F, Cl, Br and I [C] . P. KARAMANIS, G.MAROULIS Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A . 2005

机译：H-C≡C-C≡C-CX_3系列的（超）极化率演化，X = H，F，Cl，Br和I
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6. The Influence of Halogenated Hypercarbon on Crystal Packing in the Series of 1-Ph-2-X-12-dicarba-closo-dodecaboranes (X = F Cl Br I) [O] . Miroslav Havránek, Maksim A. Samsonov, Josef Holub, 2020

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机译：电子多极矩和（超）偏振性XÃ¢“CÃ¢Â¡CÃ¢”X，X = F，Cl，Br和I

(hyper)polarizability Evolution in the Series H-C≡C-C≡C-CX_3, X = H, F, Cl, Br and I

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