https://doi.org/10.1140/epjd/s10053-024-00803-z
Regular Article - Atomic and Molecular Collisions
Multi-component configuration interaction study for positron–molecule compounds: benchmark calculations of positron binding in polar and non-polar molecules
1
Nishina Center for Accelerator-Based Science, Institute of Physical and Chemical Research, Hirosawa 2-1, 351-0198, Wako, Saitama, Japan
2
Quantum Chemistry Division, Yokohama City University, Seto 22-2, 236-0027, Yokohama, Kanagawa, Japan
Received:
29
September
2023
Accepted:
9
January
2024
Published online:
26
January
2024
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.
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