《Table 4 Static first hyperpolarizability (β0) at different levels of 1a-6a》

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《几种氮氧自由基衍生物结构和非线性光学性质的理论计算研究（英文）》

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×10-50 C3·m3·J-2

Theα0values of 1a-6awere computed by using the PBE0method as shown in Table 3.We can see from Table 3that theα0values of 1a-6ahave a characteristic:theα0values from substituent groups with larger conjugated systems and polarization increasing.For instance，R is methoxyl，thiocyanato and nitro，while others are relative smaller than those of the above three.Among theseα0 values，the PBE0α0 values are larger slightly than those of the BH and HLYP method and the CAM-B3LYP method.After all the three methods were compared forα0 values，we choose PBE0method to calculate the other five systems because the method has been achieved from the hybridization of Perdew，Burke and Erzenrh functions to the HF/DFT project，which is helpful to increase the excited energy and the band of charge transfer calculation precision with or without solvent effect.And PBE0outperforms and yields better chemophysical properties results than the other methods especially correct ground and excited states calculation[26-28].It is very interesting that the distribution ofα0values in different coordinate axes are pretty consistent in systems 1ato 6aexcept those in5a，which has 2.834 9×10-39C·m2·J-1 ofαyyand 8.274 2×10-39C·m2·J-1ofαzz.And they are quite different from those of the other 5systems，which might be of the larger volume，deformability and large conjugation system of thiocyanato.