Journal of Molecular Modeling

, Volume 11, Issue 6, pp 439–456 | Cite as

AM1* parameters for aluminum, silicon, titanium and zirconium

Original Paper

Abstract

Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Al, Si, Ti and Zr. The basis sets for all four metals contain a set of d-orbitals. 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, Mo and Zr. Special attention was paid to reproducing homolytic and heterolytic bond-dissociation energies correctly. Such bond-energy data help to avoid eccentricities in the parameterization caused by inaccurate experimental heats of formation. The performance and typical errors of AM1* for the newly parameterized elements are discussed. Generally, the new method performs less well than established techniques for heats of formation but considerably better for the heats of reaction.

Keywords

AM1* Parameterization Aluminum Silicon Titanium Zirconium Semiempirical MO-theory 

Supplementary material

supp_mat.doc

894_2005_236_MOESM1_ESM.doc (680 kb)
(doc 696 KB)

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Copyright information

© Springer-Verlag 2005

Authors and Affiliations

  1. 1.Computer-Chemie-CentrumFriedrich-Alexander Universität Erlangen-NürnbergErlangenGermany

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