A comprehensive state-of-the-art ab initio study is performed on the wet electron(long-dash)an electron interacting with a small cluster of water molecules(long-dash)in the water hexamer system. Predictions include two previously unknown distinctive geometries which bind the excess electron as internal and external states, photoemission ionization energies in agreement with experiment, identification of generic electrophilic sites involving dangling hydrogen atoms, and the tendency of all hydrogen atoms to be saturated in hydrogen bonding or in interaction with the excess electron. An emerging insight is the capability of electrophilic sites to be actuators of electron transport pathways in biomolecular systems. (C) 1996 The American Physical Society.
PACS: 31.15.Ar, 31.15.Ew, 36.40.Wa, 71.15.Nc Additional Information (you need access to the APS E-journal site).
Also see Chem. Phys. Lett. 254, 128 (1996) and PRL 79, 2038 (1997) for following works done by co-workers.
J. D. Joannopoulos
Ab Initio Physics
Research Group at MIT