Studies in Quantum Chemistry

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In this project in the Theoretical and Computational Chemistry Program of the Chemistry Division, Professor Wyatt plans to develop new methods designed to further our fundamental understanding of the way in which molecules collide with each other and with solid surfaces, to form new species or to emit light of particular wavelengths. A new basis set for translations, called Lobatto shape functions, will be combined with the Kohn and Newton variational principles to extend our current capabilities for investigating quantum reactive scattering to a broader variety of molecules. A new time-independent variational method will be developed, also using the Lobatto shape functions, for studies of surface scattering. New quantal methods will be developed for studying the high energy vibrational dynamics of nonrigid molecules.