Mark Hoffmann of the University of North Dakota is supported by the Theoretical and Computational Chemistry Program to develop and apply high-accuracy electronic structure theory for the calculation of Floquet states that address the behavior of molecules in intense laser fields. Second-order generalized Van Vleck perturbation theory and multireference configuration interaction theory will be extended for this purpose. The quasi-classical trajectory surface hopping method will be used to address time dependence, and a model including instantaneous Floquet states will be explored for describing chirped laser radiation.
The quantum control of chemical reactions through lasers is expected to make important contributions to diverse research areas such as biochemistry and nanotechnology, and will lay the groundwork for quantum chemical engineering. Accurate theoretical descriptions of the phenomena observed for molecules in intense laser fields will be addressed by this research.
