Temperature effects in vibronic intensity of absorption and resonance fluorescence spectra

Algorithms and program for calculation of the vibronic absorption and fluorescence molecular spectra are described taking into account the dependence of intensities on temperature. The algorithms are based on the construction of molecule’s quantum models in ground and excited electronic states with application of ab initio and density functional methods. The theoretic study of excited electronic states for polyatomic molecules, prediction of electronic absorption and fluorescence spectra of polyatomic molecules, the temperature dependence of intensities are described. All the initial data for calculation are formed on the basis of molecular dynamics within the framework of quantum model. The parametric technique of accounting Herzberg–Teller effect for calculation vibronic intensities is offered.