Dynamics of Non-Adiabatic Processes in Solids
Spectroscopy and dynamics of p-state atoms in rage gas matrices and in clusters: The following systems has been investigated:
Ba(Ar)N; F/Kr(solid);
Cl/Ar(solid).
Spectroscopy,
electronic energy relaxation processes, orbital
reorientation (electronic state depolarization) dynamics, energy transfer
between electronic and nuclear degrees of freedom have been studied by means
of Molecular Dynamics approach that includes the effects of transitions
between different potential surfaces.
For the Ba(Ar)n clusters we cooperated with the experimental group of J.P.Visticot and J.M.Mestdagh, and good agreement with experiment was obtained.
Photodissociation dynamics of small molecules in solids and clusters:
Photoinduced dynamics, competition between
recombination onto the ground state and cage exit, importance of spin-orbit
interactions for H+Cl recombination in solid Ar have been investigated using
semiclassical MD.
Quantum Surface Hopping Method: Recently we developed a new method for dynamics with electronic transitions in systems with large dimensionality (solids, clusters). In contrast to the
surface hopping technic, the electronic transition events are treated quantum
mechanically (by the wave packet propagation on coupled surfaces).
Dynamics
between electronic transition events is treated by classical molecular
dynamics with empirical adiabatic potentials generated on the fly.
Dynamics of the Cage Effect for Molecular Photodissociation in Solids
The cage effect in solids and liquids
has been studied for
photodissociation of ICN in Ar. Caging of diatomic photofragments,
excited state isomerization reactions,
CN rotational dynamics and subsequent relaxation have been studied. Some of the
findings were confirmed experimentally by the group of Y.Haas.
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