Positronium Atoms Solvated in Liquid Alcohols: A Multicomponent Quantum Mechanics/Molecular Mechanics Approach

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Positronium interactions with solvents were characterized by Monte Carlo simulations, revealing unique cavity structures.
Employing quantum mechanics and molecular mechanics, substantial electron-positron overlap was observed in cavity states.
Analysis of vertical detachment energies indicated minimal sensitivity to solvent structure while cavity size affected annihilation lifetimes.
This approach could enrich understanding of positronium annihilation within various molecular environments.

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Simulation using quantum mechanics shows positronium's behavior in complex solvents, revealing new insights into molecular interactions.

Martins et al. (2025) studied this question.

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