【摘要】 聚炔类材料具有良好的电极化率和飞秒级的快速响应,是很好的非线性光学材料。本文选取聚乙炔分子片段及硅掺杂聚乙炔链作为研究对象,采用Gaussian03程序包中的HF/6-31G方法,讨论了链长和Si原子替位掺杂对分子构型、线性及非线性极化率的影响,得到了关于聚乙炔片段分子链的键长随链长变化的信息,同时研究了对C10H12分子进行S i原子替位掺杂后的线性、非线性极化率随替位原子数量及位置的变化特征。更多还原

【Abstract】 Parameters of Polyacetylene molecule were calculated by adopting Gaussian program system at the HF/6-31G level.The influence of chain length and Si atom substitution to the molecule structure,as well as linear and nonlinear optical properties.was analyed.The obtained data show that the number and the location of substitution atoms affects greatly to 1st-ord hyperpolarizabilities.更多还原