absorption spectra

Temperature Effects in Vibronic Intensity of Absorption and Resonance Fluorescence Spectra

Authors: Berezina M. K., Chernavina M. L., Novoselova A. V., Berezin V. I.

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.

Numerical Simulation of Vibronic Spectra for Polyatomic Molecules

Authors: Berezina M. K., Chernavina M. L., Novoselova A. V., Berezin V. I.

Algorithms for vibrational analysis of the excited electronic states of molecules and calculations of molecular structure at electronic excitation are described. Algorithms are realized in the form of special programs. Basic data of programs are described. All initial data for this complex are formed on the basis of the molecular dynamics and quantum models. Solution algorithms of the inverse vibronic task allowing to estimate frequencies of normal modes, force fields in the raised electronic conditions and to calculate molecular geometry changes at electronic excitation are developed.