학술논문

Positron annihilation and binding in aromatic and other ring molecules
Document Type
Working Paper
Source
Phys. Rev. A 109, 062801 (2024)
Subject
Physics - Chemical Physics
Physics - Atomic and Molecular Clusters
Physics - Atomic Physics
Physics - Computational Physics
Quantum Physics
Language
Abstract
Annihilation spectra are presented for aromatic and heterocyclic ring molecules resolved as a function of incident positron energy using a trap-based positron beam. Comparisons with the vibrational mode spectra yield positron-molecule binding energies. Good to excellent agreement is found between the measured binding energies and the predictions of an \textit{ab initio} many-body theory that takes proper account of electron-positron correlations including virtual-positronium formation. The calculations elucidate the competition between permanent dipole moments and $\pi$ bonds in determining the spatial distribution of the bound-state positron density. The implications of these results and the role of multimode features in annihilation in these molecules, including Fermi resonances, are discussed.