Professor Benny Gerber, U. C. Irvine, is supported by a grant from the Theoretical and Computational Chemistry Program to study the dynamics of molecular reactions in clusters. Gerber will study photochemical reactions in hydrogen bonded and in van der Waals cluster as well as collision-induced reactions of atoms with such clusters. Research will be conducted in four areas: 1) The study of possible collective reactions induced by UV excitation of hydrogen bonded clusters; 2) Differences in reactivity between solid-like and liquid-like states of clusters; 3) Electronic relaxation of excited atoms and molecules solvated in clusters; and 4) Photodissociation / recombination on the electronic ground state of molecules in clusters. A combination of classical MD and semiclassical wavepacket treatments will be employed. A semiclassical technique will be used to preserve zero point energy in the molecular dynamics treatments which employs wavepackets for stiff vibrational modes and classical dynamics for soft modes. The study of molecular reactions in clusters is of primary importance as a technique for gaining additional insight into the effects of solvation upon chemical reactions. Experimental and theoretical conditions can be varied in a systematic fashion from relatively small clusters consisting of a few isolated molecules all the way to large clusters which mimic condensed matter in the bulk solution.
