CNDO-S2 - a Semiempirical SCF MO Method for Transition Metal Organometallics Full article
Journal |
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
ISSN: 0040-5744 |
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Output data | Year: 1987, Volume: 72, Number: 3, Pages: 211-222 Pages count : 12 DOI: 10.1007/BF00527664 | ||
Tags | S2 terms in CNDO, Transition metal compounds | ||
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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.
Cite:
Filatov M.J.
, Gritsenko O.V.
, Zhidomirov G.M.
CNDO-S2 - a Semiempirical SCF MO Method for Transition Metal Organometallics
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 1987. V.72. N3. P.211-222. DOI: 10.1007/BF00527664 WOS Scopus РИНЦ
CNDO-S2 - a Semiempirical SCF MO Method for Transition Metal Organometallics
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 1987. V.72. N3. P.211-222. DOI: 10.1007/BF00527664 WOS Scopus РИНЦ
Dates:
Submitted: | Dec 19, 1986 |
Accepted: | Apr 28, 1987 |
Published print: | Oct 1, 1987 |
Identifiers:
Web of science | WOS:A1987K477300004 |
Scopus | 2-s2.0-0039593351 |
Elibrary | 41798945 |
Chemical Abstracts | 1988:473625 |
Chemical Abstracts (print) | 109:73625 |
OpenAlex | W2759138994 |