Abstract

The binding of a positron to fluorobenzene molecules was theoretically demonstrated at Hartree-Fock level of multi-component molecular orbital theory. We confirmed that (i) 1,2-difluorobenzene, 1,2,3-trifluorobenzene, 1,2,3,4-tetrafluorobenzene molecules have bound states for a positron, and (ii) their positron affinity (PA) and two photon pair-annihilation rate (Γ₂) are strongly correlated with their dipole moment. Analyzing the Γ₂ values for each electronic molecular orbital in all the fluorobenzene molecules, we found that the electronic valence orbitals, consisting of 2p atomic orbitals of fluorine atoms, have the dominant contribution to the total Γ₂ value.

Graphical abstract

中文翻译：

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氟化苯分子中正电子结合和双pair灭的理论分析

摘要

在多组分分子轨道理论的Hartree-Fock水平上理论上证明了正电子与氟苯分子的结合。我们证实（i）1,2-二氟苯，1,2,3-三氟苯，1,2,3,4-四氟苯分子具有正电子的键合状态，以及（ii）它们的正电子亲和力（PA）和两个光子一对湮灭率（Γ ₂）强烈与它们偶极矩有关。分析Γ ₂的值在所有的分子氟苯每个电子分子轨道，我们发现，该电子价轨道，由2 p个氟原子的原子轨道，必须总Γ的主要贡献₂值。

图形概要