Intermolecular Potential Function for Copper (II)-Water Based on ab initio Calculations

Intermolecular Potential Function for Copper (II)-Water Based on ab initio Calculations

An analytical pair potential function for the system Cu(II)-water has been derived by means of ab initio calculation of the corresponding energy surface, using double zeta + polarization basis sets and effective core potentials. Tests on the function show that it should be reliable for use in Monte...

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Veröffentlicht in:Zeitschrift für Naturforschung. A, A journal of physical sciences A journal of physical sciences, 1990-02, Vol.45 (2), p.184-188
Hauptverfasser: Islam, Saiful, Anwander, E. H. S., Probst, M. M., Rode, B. M.
Format: Artikel
Sprache:eng
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Zusammenfassung:An analytical pair potential function for the system Cu(II)-water has been derived by means of ab initio calculation of the corresponding energy surface, using double zeta + polarization basis sets and effective core potentials. Tests on the function show that it should be reliable for use in Monte Carlo or molecular dynamics simulations.
ISSN:0932-0784
1865-7109
DOI:10.1515/zna-1990-0216