THE MULTIMODE APPROACH TO CHALLENGING PROBLEMS IN VIBRATION SPECTROSCOPY

Author Institution: Department of Chemistry and Cherry L. Emerson Center for; Scientific Computation, Emory University, Atlanta, GA 30322; Dept. of Chemistry, University of Cambridge, Cambridge, UKI will briefly describe the code "MULTIMODE", developed in collaboration with Stuart Carter and Nicholas Handy, and then present applications to the series of molecules H$_3$O$^+$, H$_3$O$_2^-$ and H$_5$O$_2^+$. I will also describe recent collateral work on developing full dimensional \textit{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