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间二甲苯分子在不同外电场下结构和解离特性研究 总被引:1,自引:0,他引:1
间二甲苯是挥发性有机物(VOCs, Volatile Organic Compounds)的关键活性成分,研究其在外电场下的性质十分重要.采用密度泛函理论(DFT),在B3LYP/6-311G++基组水平上对间二甲苯分子进行优化,从分子结构研究了不同外电场(-0.025 a.u.~0.025 a.u.)作用下,间二甲苯分子的总能量,键长,电偶极矩,前线轨道,红外光谱和解离势能面.计算结果表明,沿两甲基中C原子连线方向的电场(-0.025 a.u.~0.025 a.u.)增加时,分子总能量和能隙先增大后减小,电偶极矩先减小后增加.通过计算发现外电场对间二甲苯分子不同键长和不同振动模式的红外光谱的影响均有所不同.间二甲苯分子的解离特性表现为:沿两甲基中C原子连线方向施加强度超过0.047 a. u.的电场时,位于电场增加方向的甲基与苯环之间起连接作用的C-C键断裂.以上计算结果可为利用电场降解间二甲苯提供重要理论参考. 相似文献
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By using C-mapping topological current theory and gauge potential decomposition, we discuss the self-dual equation and its solution in the SU(N) Dunne-Jackiw-Pi-Trugenberger model and obtain a new concrete self-dual equation with a δ function. For the SU(3) case, we obtain a new self-duality solution and find the relationship between the soliton solution and topological number which is determined by the Hopf index and Brouwer degree of C-mapping. In our solution, the flux of this soliton is naturally quantized. 相似文献
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We report the structural and optical properties of nonpolar m-plane GaN and GaN-based LEDs grown by MOCVD on a 7-LiAlO2 (100) substrate. The TMGa, TMIn and NH3 are used as sources of Ga, In and N, respectively. The structural and surface properties of the epilayers are characterized by x-ray diffraction, polarized Raman scattering and atomic force microscopy (AFM). The films have a very smooth surface with rms roughness as low as 2nm for an area of 10×10μm^2 by AFM scan area. The XRD spectra show that the materials grown on 7-LiAl02 (100) have (1 - 100) m-plane orientation. The EL spectra of the m-plane InGaN/GaN multiple quantum wells LEDs are shown. This demonstrates that our nonpolar LED structure grown on the 7-LiAlO2 substrate is indeed free of internal electric field. The current voltage characteristics of these LEDs show the rectifying behaviour with a turn on voltage of 1-3 V. 相似文献
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横向加热石墨炉原子吸收法测定蘑菇、茶叶中的铬和铍 总被引:5,自引:0,他引:5
采用横向加热石墨炉原子吸收法测定蘑菇、茶叶中的铬和铍。以MgNO3 作为基体改进剂 ,提高了测定铍的灰化温度和灵敏度 ,很好消除了基体干扰。方法简便、快速、准确度高。铬和铍的线性范围分别为0~ 80、0~ 8μg/L ;特征量分别为 5 .3× 10 -12 g和 1.9× 10 -12 g ;相对标准偏差分别为 3.0 %~ 17.3%和 4 .3%~ 11.6 % ;回收率分别为 98%~ 10 3%和 98%~ 10 6 % ;检出限分别为 6 6和 4 .8ng/ g。 相似文献
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通过对多种面向对象开发工具开发软件进行文件组织分析,提出一个文件组织的层次模型.通过对具体VB语言的分析,获取VB语言的项目组织规则,并编程实现提取VB项目中的对象,包括属性和代码,以及对象之间的关系. 相似文献