Theoretical Studies in Chemistry

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In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Professor Freed will develop theories and computational methods in the areas of photodissociation dynamics, the electronic structure of molecules, the dynamics of adsorbed molecules, and molecular relaxation processes. Generalizations of the open shell photodissociation theory will be made to include the effects of external magnetic fields and hyperfine interactions and splittings, and to treat the nonadiabatic interactions in the photodissociation of triatomic molecules to open shell fragments. The effective valence shell Hamiltonian method will be further developed to include properties other than energies and to further study the correlation contributions to the bond length dependence of two-center integrals.