The primary objective of this US-Poland research project between Dr. Ludwick Adamowicz of the University of Arizona and Dr. M. Nowak of the Physics Institute of the Polish Academy of Sciences is to study the tautomerism process in nucleic acid bases and their derivatives that occur spontaneously or are invoked by UV radiation. The researchers intend to continue developing ab-initio quantum chemical techniques for more accurate calculations of electronic structures and of excited electronic states. Many-body perturbation theory (MBPT) and coupled-cluster methods will be extended to study electron excitation processes and develop optimization techniques for correlation orbitals based on the Hylleraas functional. The results are expected to develop theoretical methodologies that will be combined with experimental approaches of matrix isolation spectroscopy and extend understanding of the IR spectra of a group of molecules in the gas-phase, as well as to describe the mechanism of the interaction and chemical transformation of these molecules upon UV radiation. This project in theoretical chemistry fulfills the program objective of advancing scientific knowledge by enabling leading experts in the United States and Eastern Europe to combine complementary talents and pool research resources in areas of strong mutual interest and competence.
