芳香分子和其他环状分子中的正电子湮灭和结合

E. Arthur-Baidoo, J. R. Danielson, C. M. Surko, J. P. Cassidy, S. K. Gregg, J. Hofierka, B. Cunningham, C. H. Patterson, D. G. Green
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引用次数: 0

摘要

本文给出了芳香族分子和杂环分子的湮灭谱,并将其作为正电子入射能量的函数,利用基于阱的正电子束进行了解析。与振动模式光谱的比较。在测量的结合能与适当考虑电子-正电子相关\textit{(包括虚拟-正电子形成)的无灭}多体理论的预测之间发现了良好到极好的一致性。计算阐明了永久偶极矩和$\pi$键之间的竞争,确定了束缚态正电子密度的空间分布。讨论了这些结果的意义和多模特征在这些分子中湮没的作用,包括费米共振。
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Positron annihilation and binding in aromatic and other ring molecules
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.
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