Research Projects

It is proposed to develop methods and algorithms to control the outcome of nonadiabatic chemical processes occurring through conical intersections of electronic potential energy surfaces. Time-dependent Schroedinger equation will be solved in the field of a laser pulse. The laser pulse parameters will be optimized in the framework of optimal control theory and using genetic algorithm. Extensive ab initio electronic structure calculations will be carried out for adiabatic electronic energies and methods will be developed to diabatize and analytically represent them for dynamical studies. Photo-induced isomerization and photodissociation dynamics of important heteroaromatic systems will be studied. The theoretical results will be compared with the available experimental results to establish the developed theoretical model.