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Aron Kuppermann
Professor of Chemical Physics
Theoretical studies of the dynamics of chemical reactions are the focus of Professor Kuppermann's research group. These studies include:
- The calculation from first quantum mechanical principles of state-to-state differential and integral cross sections of important chemical reactions between atoms and diatomic molecules. Until recently, such calculations were limited in scope, but the advent of massively parallel high performance computers has significantly increased the number of reactions for which such calculations are feasible. Computers of this kind have been developed at Caltech and used in the group for almost a decade, and they are currently two to three orders of magnitude more powerful than traditional vector super-computers. Two major computers of this type are available for the work of the group, which is in the forefront of their utilization in reaction dynamics. The reactions of interest include those for which more than one electronically adiabatic potential energy surface is involved, leading to electronic quenching and the formation of electronically excited products.
- The investigation of the effect of conical intersections and geometric phase effects in triatomic systems, including photodissociation dynamics.
- The analysis of scattering wave functions describing chemical reactions with the help of streamlines of probability current density, and the calculation of three-dimensional tunneling and of the geometries and lifetimes of dynamical resonances.
- The use of Bohm's interpretation of Quantum Mechanics to enhance the understanding of chemical reactions.
- The ab initio calculation of state-to-state cross sections in atom- plus-triatom and diatom-plus-diatom reactions and in 5 atom systems using a novel system of symmetrized hyperspherical coordinates specially developed for this purpose.
- The development of approximate methods for reaction dynamics calculations and their testing against the results of accurate methods.
- Extension of the calculations for triatomic and tetratomic reactions to three- and four-center reactions between polyatomic molecules, using perturbative and other approximate methods. The goal of these theoretical studies is the detailed understanding of the dynamics of elementary chemical processes.
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