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Ab initio copper–water interaction potential for the simulation of aqueous solutions

✍ Scribed by M. Natália; D.S. Cordeiro; José A.N.F. Gomes

Publisher
John Wiley and Sons
Year
1993
Tongue
English
Weight
1005 KB
Volume
14
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 [Cu^2+^(H~2~O)~20~] and diluted solutions [Cu^2+^(H~2~O)~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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