Quantum mechanics of solvated complexes: A test for positronium

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 s...

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Veröffentlicht in:International journal of quantum chemistry 2002-06, Vol.88 (5), p.634-641
Hauptverfasser: Chuev, Gennady N., Schrader, D. M., Stepanov, Sergey V., Byakov, Vsevolod M.
Format: Artikel
Sprache:eng
Schlagworte:
molecular mechanics
pickoff annihilation
positronium
quantum mechanics
solvated complexes
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Zusammenfassung: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
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.10214