Structures, energetics, and spectra of electron-water clusters, e--(H2O)2-6 and e--HOD(D2O)1-5

Although various low-lying energy structures of electron-water clusters, e(-) -(H2O)(2-6), have been reported, some of the global minimum energy structures (in particular, for the tetramer and pentamer) are still not clearly characterized yet. Therefore, using high- level ab initio calculations, we have investigated several new low-lying energy conformers in addition to previously reported ones. The lowest energy conformer for the pentamer is found to have a wedge-like structure which has never been studied before. Based on the experimental vertical electron-detachment energies and OH vibrational spectra of the electron-water clusters, we report the most probable structures and their nearly isoenergetic structures. The OH vibrational frequencies of e(-)(H2O)(2-6) and e(-)HOD(D2O)(1-5) are investigated, and are found to be in excellent agreement with the available experimental data. Their O-H stretch frequency shifts are classified in terms of the types of water molecules. (C) 2003 American Institute of Physics.