Numerical simulations of electron tunneling in water

Publisher Website
Google Scholar
Abstract
Tunneling in this system cannot be described by averaging over one-dimensional paths. Furthermore, in contrast to common practice which assumes that the barrier to tunneling may be estimated by lowering the bare ~vacuum! barrier by a magnitude associated with the electronic dielectric response of water taken as a dielectric continuum, the simulations show that transmission is strongly reduced due to the fact that much of the physical barrier space is blocked by the practically impenetrable oxygen cores. The tunneling probability significantly depends on the water configuration in the barrier, in particular on the orientational distribution of the water molecules. These observations suggest that external variables such as temperature and electric field will affect the tunneling through their effect on the water density and orientation, in addition to the effect of these variables on the bare ~vacuum! tunneling. © 1996 American Institute of Physics.@S0021-9606~95!50943-1#