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
Online-Zugang:	Volltext
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