AM1* parameters for copper and zinc |
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Authors: | Hakan Kayi Timothy Clark |
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Institution: | 1.Computer-Chemie-Centrum,Friedrich-Alexander-Universit?t Erlangen-Nürnberg,Erlangen,Germany |
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Abstract: | Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Cu and Zn.
The basis sets for both metals contain a set of d-orbitals. The zinc parameterization uses a filled d-shell to give 12 valence electrons. Thus, AM1* parameters are now available for H, C, N, O and F (which use the original
AM1 parameters), Al, Si, P, S, Cl, Ti, Cu, Zn, Zr and Mo. The performance and typical errors of AM1* are discussed for the
newly parameterized elements.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. |
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Keywords: | AM1* Copper parameters Semiempirical MO-theory Zinc parameters |
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