| 氢键对方酸衍生物双光子吸收性质的影响 |
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| 引用本文： | 张立立,贾海洪,赵珂.氢键对方酸衍生物双光子吸收性质的影响[J].山东师范大学学报(自然科学版),2014(1):74-76. |
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| 作者姓名： | 张立立 贾海洪 赵珂 |
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| 作者单位： | 山东师范大学物理与电子科学学院,济南250014 |
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| 基金项目： | 国家自然科学基金青年科学基金资助项目（10904085）． |
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| 摘 要： | 采用密度泛函理论方法优化了2，4-双（4-二甲胺基-2-二羟苯基）方酸分子的三种氢键结构，计算了分子激发态能量、单光子吸收振子强度和双光子吸收截面，应用洛仑兹展宽模拟了双光子吸收光谱并与实验结果进行了比较，分析了氢键对分子双光子吸收性质的影响。结果表明，氢键可以促进分子内电荷转移，从而显著提高分子双光子吸收强度。
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| 关 键 词： | 方酸 氢键 电荷转移 双光子吸收 |
EFFECTS OF HYDROGEN BOND ON TWO -PHOTON ABSORPTION PROPERTIES OF SQUARAINE DERIVATIVES |
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| Zhang Lili,Jia Haihong,Zhao Ke.EFFECTS OF HYDROGEN BOND ON TWO -PHOTON ABSORPTION PROPERTIES OF SQUARAINE DERIVATIVES[J].Journal of Shandong Normal University(Natural Science),2014(1):74-76. |
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| Authors: | Zhang Lili Jia Haihong Zhao Ke |
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| Institution: | ( School of Physics and Electronics, Shandong Normal University, 250014, Jinan, China ) |
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| Abstract: | Three geometries of 2,4 -bis （4 -dimethylamino -2 -hydroxyphenyl）squaraine induced by different hydrogen bond structures have been optimized using density functional theory.The excitation energy,the oscillator strength and the two -photon absorption cross section are calculated.The two -photon absorption spectra with Lorentz broadening are simulated for comparison with experiments.The effects of hydrogen bond on two -photon absorption properties of the molecules are analyzed.It is demonstrated that the existence of hydrogen bonds can promote the intra -molecular charge -transfer,thereby enhancing the strength of the two -photon absorption significantly. |
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| Keywords: | squaraine dyes hydrogen bond charge -transfer two -photon absorption |
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