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


normal mode analysis

Numerical Simulation of Vibronic Spectra for Polyatomic Molecules

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.