Quantum mechanics of solvated complexes: A test for positronium

A hybrid quantum mechanics/molecular mechanics approach is developed for calculating properties of solvated complexes. The method is based on self‐consistent calculations of the Kohn–Sham equations for electronic wave functions and integral equations for solvent structure. The method is applied to solvated positronium (Ps). Using a simple parameterization for the Ps wave function, we calculate the local solvent structure around a hydrated Ps. The results are consistent with the experimental data. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002