ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560440414
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