Search academic texts

Information × Registration Number 0201U003654, 0199U004431 , R & D reports Title The theoretical modelling of luminescent activity of molecules of organic compounds popup.stage_title Head Pedash Yu.F., Registration Date 03-04-2001 Organization Kharkov National University named after V.N. Karazin popup.description2 The novel high-efficient model is built for the spin-orbit coupling between electronic terms applicable to the large conjugated organic molecules. The software complex is developed to compute electronic properties of the molecular systems within full-valence approximation. For the representatives of the several classes of laser dyes, the principal characteristics are calculated governing the luminescence activity. The detailed mechanism is established for both fluorescence and phosphorescence of polyacenes. By means of the dualparameter correlation analysis, the dominant channels are examined for the substituent effect upon the position of the absorption and fluorescence bands within azole-based chain molecules. The results could be helpful in experimental data analysis on organic luminescence, as well as in theoretical modelling of the novel materials with predetermined characteristics e.g. optical, fluorescence, phosphorescence, dye laser properties etc. Product Description popup.authors popup.nrat_date 2020-04-02 Close