Model-potential calculations of positron binding, scattering, and annihilation for atoms and small molecules, using a Gaussian basis

A model-potential method is employed to calculate binding, elastic scattering, and annihilation of positrons for a number of atoms and small nonpolar molecules, namely, Be, Mg, He, Ar, H₂, N₂, Cl₂, and CH₄. The model potential contains one free parameter for each type of atom within the target. Its values are chosen to reproduce existing ab initio positron-atom binding energies or scattering phase shifts. The calculations are performed using a Gaussian basis for the positron states, and we show how to obtain values of the scattering phase shifts and normalized annihilation rate Zeff from discrete positive-energy pseudostates. Good agreement between the present results and existing calculations and experimental data, where available, is obtained, including the Z_eff value for CH₄, which is strongly enhanced by a low-lying virtual positron state. An exception is the room- temperature value of Z_eff for Cl₂, for which the present value is much smaller than the experimental value obtained over 50 years ago. Our calculations predict that among the molecular targets studied, only Cl₂ might support a bound state for the positron, with a binding energy of a few meV.