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首次采用密度泛函理论(DFT)中的B3LYP方法,在6-31G(d)水平上对并五噻吩进行了构型优化,并作振动分析,未出现虚频。频率分析得到分子红外光谱和拉曼光谱,同时也得到分子的HOMO-LUMO能隙为3.86eV,所得计算结果与实验值基本符合。利用含时密度泛函理论(TDDFT)计算其激发态,得到振荡强度最大的五个允许跃迁的单激发态,所有激发态光谱均在紫外波段,故在可见光区域分子相对稳定,不易光致分解。对前线分子轨道HOMO和LUMO分析得到,HOMO到LUMO的跃迁是电子从C原子转移到S原子上,C—C原子之间形成离域键,这正是并五噻吩区别于一般有机材料而具有导电性的根本原因。结果表明:相对于并五苯,并五噻吩具有更高的稳定性,同时具有很好的导电性能和发光性能,是新一类有机半导体材料。 相似文献
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报道了579nm高功率KGd(WO4)2喇曼晶体外腔式喇曼黄光激光器的输出特性.基于808nm脉冲激光二极管侧面泵浦Nd∶YAG陶瓷、腔内BBO电光晶体同步延迟调Q和Ⅰ类临界相位匹配的LBO晶体腔外倍频方案,并通过外腔式KGW晶体Ng轴二阶斯托克斯喇曼频移,获得了579.54nm黄光激光输出.当脉冲信号重复频率为1kHz、532nm泵浦光最高平均功率为5.02W、脉冲宽度为10.1ns时,获得了最高平均功率2.58 W、脉冲宽度7.4ns、峰值功率348.6kW的579.54nm二阶斯托克斯喇曼黄光激光输出;532nm至579.54nm的光-光转化效率为51.4%、斜率效率为54.8%,光束质量因子Mx2-579.54=5.829、My2-579.54=6.336,输出功率不稳定性小于±2.35%.实验表明:外腔式喇曼结构能够高效地获得喇曼黄光,具有很高的光-光转化效率及良好的功率稳定性,并通过脉冲LD结合同步延迟电光调Q可获得高重复频率、高平均功率、窄脉冲宽度和高峰值功率的黄光激光输出. 相似文献
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Research on the ultrafast fluorescence property of thylakoid membranes of the wild-type and mutant rice 下载免费PDF全文
A high yielding rice variety mutant (Oryza sativa L., Zhenhui 249) with low chlorophyll b (Chl b) has been discovered in natural fields. It has a quality character controlled by a pair of recessive genes (nuclear gene). The partial loss of Chl b in content affects the efficiency of light harvest in a light harvest complex (LHC), thus producing the difference of the exciting energy transfer and the efficiency of photochemistry conversion between the mutant and wild-type rice in photosynthetic unit. The efficiency of utilizing light energy is higher in the mutant than that in the wild-type rice relatively. For further discussion of the above-mentioned difference and learning about the mechanism of the increase in the photochemical efficiency of the mutant, the pico-second resolution fluorescence spectrum measurement with delay-frame-scanning single photon counting technique is adopted. Thylakoid membranes of the mutant and the wild-type rice are excited by an Ar^+ laser with a pulse width of 120 ps, repetition rate of 4 MHz and wavelength of 514 nm. Compared with the time and spectrum property of exciting fluorescence, conclusions of those ultrafast dynamic experiments are: 1) The speeds of the exciting energy transferred in photo-system I are faster than that in photo-system II in both samples. 2) The speeds of the exciting energy transfer of mutant sample are faster than those of the wild-type. This might be one of the major reasons why the efficiency of photosynthesis is higher in mutant than that in the wild-type rice. 相似文献
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KDP晶体高效二倍频理论计算 总被引:2,自引:0,他引:2
根据三波耦合方程研究了基波功率密度晶体长度,相位匹配类型,相位失配角,离散角等因素对KDP晶体倍频转换效率的影响。给出了不同长度KDP晶体Ⅱ类相位匹配的理论计算曲线,由此选择最佳条件进行实验,获得了80%的倍频转换效率。 相似文献
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采用激励光源为514.5 nm的分幅扫描单光子计数荧光光谱装置对经20℃、42℃和48℃不同温度处理后的反应中心复合物CP47/D1/D2/Cyt b559的荧光光谱特性进行了研究.经解析,获得不同温度处理后,CP47/D1/D2/Cyt b559复合物最大峰值未发生变化,均在682 nm,说明Chla670的能量都由Chla682接收,但损耗愈来愈小,在48℃时,损耗程度最小,而其荧光百分比未发生多大变化.振动副带~700 nm和~740 nm的中心波长都发生蓝移,在不同温度下分别为:20℃ 703 nm,749 nm;42℃ 697 nm,744 nm;48℃ 694 nm,740 nm.因此可以推测温度的升高,影响了CP47/D1/D2/Cyt b559色素蛋白的二级结构以及色素分子的空间位置,使最大峰值处的荧光强度逐渐降低,振动副带逐渐蓝移.42℃的温度已造成影响,48℃影响较大. 相似文献
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We introduce polar substituents such as F, C1, Br into pentacene to enhance the dissolubility in common organic solvents while retaining the high charge-carrier mobilities of pentacene. Geometric structures, dipole moments, frontier molecule orbits, ionization potentials and electron affinities, as well as reorganization energies of those molecules, and of pentacene for comparison, are successively calculated by density functional theory. The results indicate that haiopentacenes have rather small reorganization energies (〈 0.2 eV), and when the substituents are in position 2 or positions 2 and 9, they are polarity molecules. Thus we conjecture that they can easily be dissolved in common organic solvents, and are promising candidates for organic semiconductors. 相似文献