AB-INITIO STUDY OF WATER HEXAMER ANIONS

The wet electron - an electron interacting with a small cluster of wat er molecules - is a simple yet fundamental system for understanding th e behavior of electrons in complex molecular systems, A comprehensive post Hartree-Fock ab initio study is performed on the wet electron in various water hexamer clusters including the low-lying energy conforme rs of the neutral species, The predicted geometries, total energies, p hotoemission ionization energies, electronic structure and orbital cha racter of the excess electron in ground and excited states are discuss ed. To understand the behavior of the excess electron in the clusters, the s-orbital-like character of the HOMOs and the p-orbital-like char acter of the LUMOs are investigated.