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Title: Computer modelling of metal dissolution in the presence of aqueous electrolyte
Authors: Eglitis, R.I.
Philpott, M.R. 
Issue Date: 2002
Source: Eglitis, R.I.,Philpott, M.R. (2002). Computer modelling of metal dissolution in the presence of aqueous electrolyte. Chinese Physics Letters 19 (3) : 389-390. ScholarBank@NUS Repository.
Abstract: The semi-empirical Hartree-Fock intermediate neglect of differential overlap (INDO) method was used to explore the potential energy surface of adsorbed water molecules and to speculate, using fairly simple cluster models, on the reaction path followed by metal ions leaving the surface. As an example, INDO calculations were used to calculate the potential energy curve for a metal atom leaving the surface and entering into a solvation cage composed of tetrahedral arranged water molecules. The effect of adding a NaCl ion pair to the system with the halide ion above the dissolving atom was also explored.
Source Title: Chinese Physics Letters
ISSN: 0256307X
DOI: 3/331
Appears in Collections:Staff Publications

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