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On the interaction of ions with a platinum metal surface
Author(s) -
SeitzBeywl J.,
Poxleitner M.,
Probst M. M.,
Heinzinger K.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560420505
Subject(s) - platinum , ion , lithium (medication) , iodide , electrochemistry , chemistry , ab initio , potential energy surface , ab initio quantum chemistry methods , surface (topology) , chemical physics , metal , metal ions in aqueous solution , lithium iodide , computational chemistry , electronic correlation , lithium metal , materials science , inorganic chemistry , molecule , electrode , mathematics , electrolyte , organic chemistry , medicine , geometry , endocrinology , catalysis
Ab initio calculations have been performed to obtain analytical potential functions for describing the interactions between a platinum surface and both lithium and iodide ions. The accuracy of the results is tested by model calculations with large basis sets and the inclusion of correlation energy. The potentials obtained are to be used in computer simulations of electrochemical phenomena near solid–liquid interfaces.