Izvestiya of Saratov University.
ISSN 1817-3020 (Print)
ISSN 2542-193X (Online)

Duschinsky matrix

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.