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INDO parameters for the elements of the I and II transition rows
Author(s) -
Sizova O. V.,
Baranovski V. I.
Publication year - 1995
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.540160507
Subject(s) - row , transition (genetics) , computational chemistry , chemistry , statistical physics , mathematics , computer science , physics , programming language , biochemistry , gene
It is shown that with the use of published one‐center INDO parameters for transition metals M , it is not possible to reproduce experimental relative energies of the electronic states of M , M + , and M 2+ accurately enough. Two new sets of INDO parameters for the elements of the I and II transition rows are developed. These parameters are obtained by the method which ensures that the calculated energy differences between atomic electron states are in agreement with the experimental data. The results of some molecular test calculations are presented. © 1995 by John Wiley & Sons, Inc.