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Ab initio copper–water interaction potential for the simulation of aqueous solutions
Author(s) -
Cordeiro M. Natália D.S.,
Gomes José A.N.F.
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140602
Subject(s) - ab initio , copper , solvation , chemistry , aqueous solution , ab initio quantum chemistry methods , solvation shell , water body , ion , pair potential , computational chemistry , potential energy , thermodynamics , atomic physics , molecule , physics , geotechnical engineering , engineering , organic chemistry
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.