Ab initio copper–water interaction potential for the simulation of aqueous solutions |
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Authors: | M Natlia DS Cordeiro Jos ANF Gomes |
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Institution: | M. Natália D.S. Cordeiro,José A.N.F. Gomes |
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Abstract: | A new ab initio effective two-body potential that aims at mimicking the average copper–water interaction energy of the first solvation shell was developed. This new potential, together with the MCY water–water potential and a three-body ion–water–water induction potential, is tested in simulations of gas-phase clusters Cu2+? (H2O)20] and diluted solutions Cu2+? (H2O)200] at T = 298 K. The results of simulations with conventional ab initio pair potentials, with and without three-body induction corrections, are also presented. The different types of copper–water interaction potentials are evaluated comparatively and the efficiency of the newly proposed effective pair potential is discussed. © 1993 John Wiley & Sons, Inc. |
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