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An intermolecular potential function for the Fe(II)–H 2 O system from ab initio calculations
Author(s) -
GonzàlezLafont A.,
Lluch J. M.,
Oliva A.,
Bertrán J.
Publication year - 1986
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.560300509
Subject(s) - ab initio , intermolecular force , basis set , chemistry , monte carlo method , ab initio quantum chemistry methods , computational chemistry , function (biology) , thermodynamics , atomic physics , molecular physics , physics , molecule , density functional theory , mathematics , statistics , organic chemistry , evolutionary biology , biology
An intermolecular potential for the Fe(II)–H 2 O system has been determined from ab initio calculations which have been obtained with Huzinaga's MINI ‐2 basis set. Interaction energies for more than 100 points of the potential energy surface were fitted to an analytical function that contains 11 adjustable parameters. The goodness of the fitting and its applicability to the study of Fe(H 2 O) n 2+clusters and to Monte Carlo simulations are discussed.