ISSN:
1432-2234
Schlagwort(e):
S2 terms in CNDO
;
Transition metal compounds
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract A new semiempirical SCF MO procedure available for prediction of the transition metal compounds energy and geometry is developed. The procedure takes an explicit account of the orthogonality of the basis set in the calculation of the core-Hamiltonian elements. A new formula for the resonance integral used in CNDO-S2 gives a physically correct treatment of diffuse orbital-localized orbital interaction. The parametrization for atoms H, C, N, O and Ni is presented, with one-center empirical parameters only used. The results of CNDO-S2 energy and geometry calculations performed for a number of organic compounds and some nickelorganics are compared with the experimental data. The average absolute errors for the binding energies of organic compounds and nickel complexes are 6.6 kcal/mol and 9.3 kcal/mol respectively.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00527664
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