Multi-component configuration interaction study for positron–molecule compounds: benchmark calculations of positron binding in polar and non-polar molecules

We performed a multi-component configuration interaction (MC_CI) study on positron binding with polar and non-polar molecules. The present MC_CI calculation with large basis sets provides results in agreement with experimentally measured positron affinities for polar molecules. It shows improvements in accuracy compared to the previously reported MC_CI calculations for positron binding in non-polar molecules. We show the electronic and positronic features in the positron-bound benzene compound by analyzing these leptonic density properties obtained by the present MC_CI calculations. Graphical abstract