A simple parameter-free one-center model potential for an effective one-electron description of molecular hydrogen

TL;DR

This paper introduces a simple, parameter-free one-electron model potential for H2 that accurately reproduces ionization and excitation properties, facilitating efficient calculations in molecular physics.

Contribution

A novel one-center model potential for H2 based solely on its ionization potential, enabling simplified yet accurate descriptions of molecular properties.

Findings

Good agreement with literature data for excitation energies

Accurate cross sections for photoionization and collisions

Potential useful for various molecular physics applications

Abstract

For the description of an H2 molecule an effective one-electron model potential is proposed which is fully determined by the exact ionization potential of the H2 molecule. In order to test the model potential and examine its properties it is employed to determine excitation energies, transition moments, and oscillator strengths in a range of the internuclear distances, 0.8 < R < 2.5 a.u. In addition, it is used as a description of an H2 target in calculations of the cross sections for photoionization and for partial excitation in collisions with singly-charged ions. The comparison of the results obtained with the model potential with literature data for H2 molecules yields a good agreement and encourages therefore an extended usage of the potential in various other applications or in order to consider the importance of two-electron and anisotropy effects.