A semicontinuum model with a structured first solvation shell for excess electrons in liquid and glassy alkanes

Abstract

The microdipole model for excess electrons in alkanes seems inconsistent with recent electron spin echo data. We develop a new model for electron binding in alkanes based on a semi-continuum potential framework in which the electron-polarizability energy is dependent on molecular structure by considering the electron interaction with the polarizability of each C—C bond of the first solvation shell molecules rather than with point molecules. In addition we incorporate the effect of hydrogen–hydrogen repulsion between first solvation shell molecules. This model accounts well for the variety of experimental data known for localized electrons in 3-methylpentane glass at 77 K and for electron localization or nonlocalization in various liquid alkanes consistent with electron mobility data.