Theory of the Fluorescence Emitting Mechanism of an Ethanol-water Cluster
乙醇-水团簇分子发射荧光的机理研究(英文)

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.