Journal of Chemical Physics, Vol.104, No.22, 9053-9057, 1996
A Simple But Accurate Core-Tail Pseudopotential Approach to the Calculation of the Conduction-Band Energy V-0 of Quasi-Free Excess Electrons and Positrons in Nonpolar Fluids
The conduction-band minimum energy V-0 (relative to vacuum) of quasifree excess electrons and positrons in fluid rare gases, methane, and silane is calculated as a function of fluid density n. The calculations are performed within the framework of the Wigner-Seitz mean-field approximation for nonpolar fluids, using a simple "core-tail" pseudopotential to model the excess electron (positron)-atom/molecule interactions. This pseudopotential is determined only by the atomic/molecular polarizability and the electron (positron) scattering length. Despite the simplicity of our approach, the present V-0(n) results, which contain no adjustable parameters, show close agreement with those obtained using more elaborate potentials and with available experimental data.
Keywords:GROUND-STATE ENERGY;DENSITY DEPENDENCE;ELASTIC-SCATTERING;RYDBERG STATES;ABINITIO CALCULATION;MOLECULAR-DYNAMICS;CROSS-SECTIONS;LIQUID ARGON;NOBLE-GASES;HELIUM