Quantum and hybrid classical-quantum dynamics of molecules and molecular systems

The research efforts will be concentrated primarily on the study of the effects of structure of molecules and molecular systems on their dynamical properties. Quite often the structural porperties of a system are known but we do not understand their role in the dynamical properties. It may not be possible to make full use of the structural informations in such systems. It should be stressed that the dependence of the dynamics properties of a system on its structure is generally much less understood than the dependence of the static properties. The desirable dynamical properties often reflect a rather narrow range of structural parameters which may be difficult to determine without the knowledge in question. In efforts to design systems with desired dynamical properties understanding of the dependence of these properties on the structure may thus be of crucial importance. The following approaches will be used: (a) Numerical solving of the quantum dyamical equations. Accurate calculations of this kind are very demanding and can be carried out only for relatively small systems. Their importance is in that they enble as to estimate validity of the assumptions used in development of models. (b) For larger systems we are forces to use models which should be derived on the basis of well justified assmptions concerning the choice of the relevant generalized coordinates, the method of including effects of the environment and the solution of the ensuing mathematical problem. (c) As far as possible the models will be validated by more accurate calculations, or by comparison with experimental results, obtained primarily by various spectroscopic methods with high time resolution. The theoretical methods which we intend to develop will be used to study dynamics of hydrogen bonded systems as well as dynamics of other kind of complexes and also of chemical and biochemical reactions. Special emphasis will be put on proton transfer processes.