氢键对方酸衍生物双光子吸收性质的影响  

EFFECTS OF HYDROGEN BOND ON TWO -PHOTON ABSORPTION PROPERTIES OF SQUARAINE DERIVATIVES

作　　者：张立立[1] 贾海洪[1] 赵珂[1] 

机构地区：[1]山东师范大学物理与电子科学学院,济南250014

出　　处：《山东师范大学学报（自然科学版）》2014年第1期74-76,共3页Journal of Shandong Normal University(Natural Science)

基　　金：国家自然科学基金青年科学基金资助项目（10904085）．

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。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.

关 键 词：方酸 氢键 电荷转移 双光子吸收 

分 类 号：O433[机械工程—光学工程]