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Paper   IPM / Nano-Sciences / 17467
School of Nano Science
  Title:   On the Nature of the Two-Positron Bond: Evidence for a Novel Bond Type
1.  Mohammad Goli
2.  Dario Bressanini
3.  Shant Shahbazian
  Status:   Published
  Journal: Physical Chem. Chemical Phys.
  Vol.:  25
  Year:  2023
  Pages:   29531-29547
  Supported by:  IPM
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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