Formal and Computational Studies of Molecular Dynamics

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In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Professor Kouri will develop, test, and apply new methods for solving quantum mechanical equations describing molecular dynamics. Methods of interest are (a) variational algebraic methods for treating time independent (integral equation) description of molecular collisions, including inelastic and reactive processes; and (b) wavepacket methods for solving the time dependent Schrodinger equation describing molecular collisions (including gas phase inelastic and reactive collisions and molecule-surface collisions). The efficiency of time independent variational algebraic methods will be improved by studying ways of constructing optimum basis functions. These objectives represent a major contribution toward understanding of reactive collision processes.