Calculation of polarisabilities and compton profiles for solvated electrons

Abstract

A distinction is drawn between the structure of the solvated electron, as pertaining to molecular relaxation at a localisation site, and the diffuse nature of the electron.

An upper limit to the dipole polarisability for the solvated electron is calculated. For the adiabatic continuum model, with the localisation site being a spherical cavity of radius R, the upper limit to the polarisability for e^–_am, at R= 3.69 Å is 411 ų. The value for e^–_aq, at R= 1.84 Å is 81 ų. These upper limits are within 10 % of the computed dipole polarisabilities. The effect of introducing a semi-continuum shell is noted.

Electron momentum distributions and the Compton profile, calculated for e^–_am and e^–_aq are reported. The half-width of the Compton profile for e^–_am within the adiabatic continuum model is 0.196, for e^–_aq the half-width is 0.30.