Reference : The three-center two-positron bond
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science
http://hdl.handle.net/10993/52620
The three-center two-positron bond
English
Charry Martinez, Jorge Alfonso mailto [University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)]
Moncada, Felix [> >]
Barborini, Matteo mailto [University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)]
Pedraza González, Laura Milena [> >]
Varella, Marcio Teixeira [> >]
Tkatchenko, Alexandre mailto [University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)]
Reyes, Andrés [> >]
2022
Chemical Science
The Royal Society of Chemistry
-
Yes
International
[en] Computational studies have shown that one or more positrons can stabilize two repelling atomic anions through the formation of two-center positronic bonds. In the present work, we study the energetic stability of a system containing two positrons and three hydride anions, namely 2e+[H3-3]. To this aim, we performed a preliminary scan of the potential energy surface of the system with both electrons and positron in a spin singlet state, with a multi-component MP2 method, that was further refined with variational and diffusion Monte Carlo calculations, and confirmed an equilibrium geometry with D3h symmetry. The local stability of 2e+[H3-3] is demonstrated by analyzing the vertical detachment and adiabatic energy dissociation channels. Bonding properties of the positronic compound, such as the equilibrium interatomic distances, force constants, dissociation energies, and bonding densities are compared with those of the purely electronic H+3 and Li+3 systems. Through this analysis, we find compelling similarities between the 2e+[H3-3] compound and the trilithium cation. Our results strongly point out the formation of a non-electronic three-center two-positron bond, analogous to the well-known three-center two-electron counterparts, which is fundamentally distinct from the two-center two-positron bond [D. Bressanini, J. Chem. Phys.155, 054306 (2021)], thus extending the concept of positron bonded molecules.
Researchers ; Professionals ; Students
http://hdl.handle.net/10993/52620
10.1039/D2SC04630J
http://dx.doi.org/10.1039/D2SC04630J
FnR ; FNR13590856 > Jorge Alfonso Charry Martínez > PoMo (POsitrons in MOlecules) > Towards First-principles Understanding Of Positron--molecule Interactions > 01/08/2019 > 31/07/2023 > 2019

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