Professor Ezra is supported by a grant from the Theoretical and Computational Chemistry Program to study energy transfer and unimolecular decay using both classical and quantum mechanics, ion-neutral molecule collisions by classical trajectory methods, and electron correlation in doubly-excited states of two-electron atoms by semiclassical methods. The goals of the project are to enhance our understanding of these processes, to obtain insight into the relation between intramolecular energy flow and unimolecular decay rates, and to develop a novel approach to two-electron correlation. The examples to be studied are the HOOH molecule, the Li positive ion with molecular nitrogen, and the helium atom. %%% The transfer of energy within a molecule, leading up to its dissociation into fragments, and the low-energy collisions between an ion and a neutral molecule, resulting in deactivation of the vibrationally-excited ion, will be studied by a combination of classical and quantum mechanics. These are two of the most fundamental processes by which energy is transferred within and between molecules.
