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- Title
Multi-component configuration interaction study for positron–molecule compounds: benchmark calculations of positron binding in polar and non-polar molecules.
- Authors
Yoshida, Daisuke; Tachikawa, Masanori
- Abstract
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.
- Subjects
POLAR molecules; POSITRONS; BENZENE compounds
- Publication
European Physical Journal D (EPJ D), 2024, Vol 78, Issue 1, p1
- ISSN
1434-6060
- Publication type
Article
- DOI
10.1140/epjd/s10053-024-00803-z