The situation drastically changed, for better, in more recent years. 4 For quite some time, however, the field was often plagued by a gap between the fascinating predictions of new species and phenomena, based on theory and numerical methods, and experimental realization. 1, 2 Even a place for the Ps atom in the periodic table 3 and term symbols for atomic and diatomic positronic species were proposed. While an energy decomposition analysis points out that both electronic and positronic bonds essentially arise from electrostatic interactions, the more stable positron bonds are partly due to the higher polarizabilities of the dihalide anions, and partly to more significant contributions from correlation and relaxation effects.įundamental positron and positronium (Ps) chemical physics has long been a reality. The positron bonds in the e + complexes are however stronger than those in the isoelectronic e – counterparts, as the former have shorter bond lengths and higher bond energies. To a significant extent, the properties of the positron dihalides are similar to those of the purely electronic analogs, e –, molecular cations with isoelectronic atomic cores (A +, B + = Na +, K +, Rb +) bound by one electron. Analysis of the electron and positron densities points out that the formation of positron covalent bonds underlies the stabilization of the otherwise repelling dihalides, revealing that positronic bonding can reach far beyond the previously addressed e + molecule. Our results indicate the formation of energetically stable positronic molecules in all cases. We report a computational study on homo- and heteronuclear e + compounds formed by two halide anions (X –, Y – = F –, Cl –, Br –) and one positron.
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