30min:

JOEL M. BOWMAN, STUART CARTER AND XINCHUAN HUANG, Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322; NICHOLAS HANDY, Dept. of Chemistry, University of Cambridge, Cambridge, UK .

I will briefly describe the code "MULTIMODE", developed in collaboration with Stuart Carter and Nicholas Handy, and then present applications to the series of molecules H₃O⁺, H₃O₂^- and H₅O₂⁺. I will also describe recent collateral work on developing full dimensional ab initio -based potential energy surfaces for these molecules. Some comparisons with Diffusion Monte Carlo calculations done by Anne McCoy on these molecules will also be presented.