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 |
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| container_end_page | 188 |
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| container_issue | 2 |
| container_start_page | 184 |
| container_title | Zeitschrift für Naturforschung. A, A journal of physical sciences |
| container_volume | 45 |
| creator | Islam, Saiful Anwander, E. H. S. Probst, M. M. Rode, B. M. |
| description | 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. |
| doi_str_mv | 10.1515/zna-1990-0216 |
| format | Article |
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| identifier | ISSN: 0932-0784 |
| ispartof | Zeitschrift für Naturforschung. A, A journal of physical sciences, 1990-02, Vol.45 (2), p.184-188 |
| issn | 0932-0784 1865-7109 |
| language | eng |
| recordid | cdi_crossref_primary_10_1515_zna_1990_0216 |
| source | Alma/SFX Local Collection |
| title | Intermolecular Potential Function for Copper (II)-Water Based on ab initio Calculations |
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