【摘要】 利用含时密度泛函理论分别计算了乙醇分子、水分子、以及乙醇和水形成的新团簇分子的基态和激发态能级,得出了各自吸收光能量和光波长的理论极限值;利用分析化学的理论分析了链式的乙醇-水团簇分子的特殊结构,得到了基态团簇分子间形成碰撞复合物的结论;利用量子力学的态叠加原理和量子化学的轨道理论,并结合Hckel近似对该复合物的能级和对应波函数进行了计算和推导,从而解释了乙醇-水溶液能吸收较长波长的光并发射荧光的机理.更多还原

【Abstract】 The time dependent density functional theory(TDDFT) was used to calculate the ground and excited energy levels of water molecule,ethanol molecule,and the cluster formed by ethanol and water molecules,respectively.So the extremal energies that can be absorbed by them as well as corresponding wavelengths were obtained accordingly.Then,the chain structure of the cluster was studied using theories of analytical chemistry,and it was found that the generation of the new compound could be explained as a result of the collisions between different cluster-molecules of ground states.Using the state-superposition principles in quantum mechanics and the orbit theory in quantum chemistry,the energy levels and related wave functions of the generated compound were obtained at the Hckel approximation.Based on these the mechanism of the light absorbing and fluorescence emitting of the ethanol-water solution at long wavelength can properly explained.更多还原