Please use this identifier to cite or link to this item: https://doi.org/10.1088/0256-307X/19/3/331
Title: Computer modelling of metal dissolution in the presence of aqueous electrolyte
Authors: Eglitis, R.I.
Philpott, M.R. 
Issue Date: 2002
Citation: 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. https://doi.org/10.1088/0256-307X/19/3/331
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
URI: http://scholarbank.nus.edu.sg/handle/10635/106989
ISSN: 0256307X
DOI: 10.1088/0256-307X/19/3/331
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

4
checked on Jun 15, 2018

WEB OF SCIENCETM
Citations

4
checked on May 22, 2018

Page view(s)

20
checked on May 18, 2018

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.