Ground-state energy of quasi-free positrons in non-polar fluids

TL;DR

This study calculates the background energy of positrons in noble gases using ab initio potentials and the Wigner-Seitz model, revealing limitations in the model for heavy elements and questioning previous assumptions about annihilation rate comparisons.

Contribution

It introduces an ab initio based approach to compute positron background energy and compares different potential averaging options within the Wigner-Seitz model.

Findings

Agreement with experimental data for light elements.

Failure of the model for heavy elements due to polarizability.

Questioning the validity of comparing ground-state calculations with experimental annihilation rates.

Abstract

We have calculated the background energy ($V_0$) for positrons in noble gases with an \emph{ab initio} potential and the Wigner-Seitz (WS) ansatz. {\col In contrast to the general pseudo-potential approach, we have used accurate \emph{ab initio} potentials for the positron-atom interaction.} The ansatz includes an assumed form of the potential, resulting from an average over fluid atoms, and we propose four different options for this. By comparing the different options to literature data for effective electron number ($Z_{\text{eff}}$), we find that agreement can be obtained for light elements, but fails for heavy elements. We suspect that the strong polarizability of the heavy elements makes the simple potential averaging, as assumed in the Wigner-Seitz model, insufficient to fit the measurements without also making use of pseudo-potentials. We also raise our suspicion that the comparison of annihiliation rates between ground-state calculations and experimental values is not appropriate. Furthermore, the congruence of $V_0$ to $Z_{\text{eff}}$ values predicted by a contact potential approximation appears to be invalidated by our results.