Abstract: A new semiempirical SCFMO 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.

Cite: Filatov M.J. , Zilberberg I.L. , Zhidomirov G.M.
NDDO/MC: A New Semiempirical SCF MO Method for Transition Metal Complexes
International Journal of Quantum Chemistry. 1992. V.44. N4. P.565-585. DOI: 10.1002/qua.560440414 WOS Scopus РИНЦ ANCAN OpenAlex

Dates:

Submitted:	Oct 22, 1991
Accepted:	Apr 8, 1992
Published print:	Oct 15, 1992
Published online:	Oct 19, 2004

Identifiers:

Web of science:	WOS:A1992JP79000012
Scopus:	2-s2.0-84990634480
Elibrary:	31037946
Chemical Abstracts:	1992:598716
Chemical Abstracts (print):	117:198716
OpenAlex:	W2095153702

Citing:

DB	Citing
Web of science	32
Scopus	31
Elibrary	31
OpenAlex	39

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