title: AM1 parameters for palladium and silver.
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.
authors.affiliation: Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052 Erlangen, Germany.
authors.forename: Hakan
authors.initials: H
authors.lastname: Kayi
authors.forename: Timothy
authors.initials: T
authors.lastname: Clark
mesh_terms: D008956:Models, Chemical; D010165:Palladium / Q000737:chemistry*; D012834:Silver / Q000737:chemistry*
chemical_list: D012834:Silver; D010165:Palladium