Winget P, Clark T (2005)
Publication Status: Published
Publication Type: Journal article
Publication year: 2005
Publisher: Springer Verlag (Germany)
Book Volume: 11
Pages Range: 439-456
Journal Issue: 6
DOI: 10.1007/s00894-005-0236-y
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.
APA:
Winget, P., & Clark, T. (2005). AM1*parameters for aluminum, silicon, titanium and zirconium. Journal of Molecular Modeling, 11(6), 439-456. https://dx.doi.org/10.1007/s00894-005-0236-y
MLA:
Winget, Paul, and Timothy Clark. "AM1*parameters for aluminum, silicon, titanium and zirconium." Journal of Molecular Modeling 11.6 (2005): 439-456.
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