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NDDO / MC : A new semiempirical SCF MO method for transition metal complexes
Author(s) -
Filatov Michael J.,
Zilberberg Igor L.,
Zhidomirov George M.
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.560440414
Subject(s) - chemistry , binding energy , orthogonality , molecule , transition metal , metal , computational chemistry , physics , atomic physics , organic chemistry , geometry , mathematics , catalysis
A new semiempirical SCF MO procedure available for prediction of the transition‐metal complexes' binding energy and molecular geometry is developed. The features of the method are (i) an explicit account of the orthogonality of the basis set; (ii) use of a new formula for the resonance integral; and (iii) an effective account of the Coulomb correlation of electrons in the calculation of the two‐electron integrals based on approach of a model Coulomb hole function. The parameterization for H, C, N, O, Co, and Ni atoms is presented. The results of NDDO / MC ( NDDO for Metal Compounds) calculations of molecular geometries and binding energies for a number of organic compounds and more than 30 cobalt and nickel complexes are compared with the available experimental and ab initio data. The average absolute errors for the binding energies of organic molecules and metal complexes are 8.8 and 5.0 kcal/mol, respectively. © 1992 John Wiley & Sons, Inc.