The single crystals of a new coordination polymer catena‐poly[aqua‐dichlorido‐bis(1H‐imidazole)‐manganese(ii)] ([Mn(C₃H₄N₂)₂Cl₂(H₂O)]_n) (CPADBIM) are obtained and characterized by X‐ray single crystal diffraction. It's second hyperpolarizability γ value is investigated by using a closed aperture Z‐scan technique with 20 ps pulses at wavelength 532 nm. Time‐dependent density‐functional theory with basis sets 6‐311++G(3d,3p) is used in computing the linear and non‐linear optical properties. The theoretical calculated γ value is in agreement with the experimental results.

中文翻译：

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新型配位聚合物的晶体结构，第二次超极化率测量和理论计算：阳离子-多[水-二氯代-双（1H-咪唑）-锰（ii）]

新型配位聚合物链-聚[水-二氯基-双（1H-咪唑）-锰（ii）]的单晶（[Mn（C ₃ H ₄ N ₂）₂ Cl ₂（H ₂ O）] _n）获得（CPADBIM）并通过X射线单晶衍射进行表征。这是第二个超极化率γ值，使用闭孔Z扫描技术在532 nm波长下有20 ps脉冲进行研究。具有基集6-311 ++ G（3d，3p）的时变密度泛函理论用于计算线性和非线性光学性质。理论计算得出的γ值与实验结果吻合。