“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 17467 |
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The nature of the newly proposed two-positron bond in $(PsH)_2$, which is composed of two protons, four electrons and two positrons, is considered in this contribution. The study is done at the multi-component-Hartree-Fock (MC-HF) and the Diffusion Monte Carlo (DMC) levels of theory by comparing ab initio data, analyzing the spatial structure of the DMC wavefunction, and applying the multi-component quantum theory of atoms in molecules and the two-component interacting quantum atoms energy partitioning schemes to the MC-HF wavefunction. The analysis demonstrates that (PsH)2 to a good approximation may be conceived of as two slightly perturbed PsH atoms, bonded through a two-positron bond. In contrast to the usual two-electron bonds, the positron exchange phenomenon is quite marginal in the considered two-positron bond. The dominant stabilizing mechanism of bonding is a novel type of classical electrostatic interaction between the positrons, which are mainly localized between nuclei, and the surrounding electrons
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