Produção Nacional
Revisado por pares
Two‐positron‐bonded dihalides: Ps2XY (X,Y=F,Cl,Br)
2024; Wiley; Linguagem: Inglês
10.1002/chem.202402618
ISSN1521-3765
AutoresDavid Archila, Félix Moncada, Jorge Charry, Márcio T. do N. Varella, Roberto Flores‐Moreno, F. Javier Torres, Andrés Reyes,
Tópico(s)Muon and positron interactions and applications
ResumoThis study explores the energetic stability and physical prop‐This study explores the energetic stability and physical properties of Ps2XY complexes formed by two halide anions (X–,Y–=F–,X–,Br–), and two positrons (Ps:positron‐electron pair). We combine electronic coupled cluster (CCSD(T)) calculations with positronic multicomponent renormalized partial third‐order propagator (MC‐REN‐PP3) calculations to effectively recover correlation energies. Analysis of potential energy curves confirms the energetic stability of these positronic molecules, with optimized structures identified as global minima. Further investigation of electron and positron densities reveals stabilization owing to the formation of two‐positron bonds. The global stability of the Ps2XY complexes contrasts with the metastable two‐positron‐bonded (PsH)2, which energetically favors the emission of Ps2. Comparative analysis of one‐ and two‐positron dihalides indicates that adding a positron to PsXY– generally results in shorter bond distances, higher force constants, and lower dissociation energies, with exceptions due to differences in positron affinities of PsXY– and Y–. We explore the analogy between two‐positron‐bonded dihalide systems Ps2XY and two‐electron‐bonded dialkali molecules AB, (A,B=Na,K,Rb). The bonding properties in positron dihalides and their electronic dialkali analogs display identical periodic trends. However, compared to their isoelectronic AB counterparts, the positron bonds in Ps2XY have shorter bond lengths, higher force constants, and higher bond energies.
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