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Quantum mechanics of solvated complexes: A test for positronium
Author(s) -
Chuev Gennady N.,
Schrader D. M.,
Stepanov Sergey V.,
Byakov Vsevolod M.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10214
Subject(s) - positronium , wave function , molecular mechanics , solvent , quantum , chemistry , molecular dynamics , solvent effects , quantum mechanics , physics , computational chemistry , molecular physics , positron , organic chemistry , electron
Abstract 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