			15min:

FIRST-PRINCIPLES QUANTUM-CHEMICAL SIMULATIONS OF THE HYDRATED ELECTRON.

JOHN M. HERBERT, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

I will discuss our group's ongoing efforts to elucidate the structure and dynamics of hydrated-electron clusters, (H₂O)_n^-, using ab~initio\/ quantum chemistry. Theoretical techniques include first-principles molecular dynamics and Monte Carlo simulations, as well as detailed analysis of the wave function associated with the ``excess'' electron. We apply these methods to predict and interpret both vibrational and photoelectron spectra of (H₂O)_n^-.