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

молекулярная динамика

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.

The Dynamic Model of Termoelastic Properties on the Base of Anharmonize Oscillation Atoms

The role of the temperature dependence of tension rigidity and coefficient of linear expand in estimation the structure changes of an elastic medium on the base of analyse behaviour an anthropy is shown in terms of a model representation of an elastic rod as one-dimensional chains of oscillators.