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

ABSTRACT: Positronium (Ps) atoms are highly sensitive probes of condensed-phase structure and dynamics, yet their theoretical description in complex molecular environments remains challenging. We present an extension of our QM/MM protocol to investigate Ps in methanol and ethanol, building on our earlier study in water. Classical Monte Carlo simulations employing newly parametrized Ps-solvent force fields reveal well-defined cavity structures, whose sizes are consistent with hydrated Ps and systematically smaller than those predicted by empirical bubble models. Multicomponent quantum calculations employing the Any Particle Molecular Orbital (APMO) method have identified physically meaningful cavity states, characterized by substantial electron-positron overlap, and have ruled out spurious surface st

SUBMITTER: Martins L 

PROVIDER: S-EPMC12683637 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature