Journal of Molecular Modeling

, Volume 17, Issue 10, pp 2585–2600 | Cite as

AM1* parameters for palladium and silver

Original Paper

Abstract

We report the parameterization of AM1* for the elements palladium and silver. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Br, Zr, Mo, Pd, Ag, I and Au. The performance and typical errors of AM1* are discussed for Pd and Ag and compared with the PM6 Hamiltonian.

Keywords

AM1* Palladium parameters Semiempirical MO theory Silver parameters 

Supplementary material

894_2010_940_MOESM1_ESM.doc (390 kb)
The values and the sources of the parameterization data. (DOC 390 kb)

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Copyright information

© Springer-Verlag 2011

Authors and Affiliations

  1. 1.Computer-Chemie-Centrum and Interdisciplinary Center for Molecular MaterialsFriedrich-Alexander-Universität Erlangen-NürnbergErlangenGermany
  2. 2.Department of ChemistryUniversity of HawaiiHonoluluUSA

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