title: AM1* parameters for bromine and iodine.
abstract: Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Br and I. The basis sets for both halogens contain a set of d-orbitals as polarization functions. AM1* performs as well as other MNDO-like methods that use d-orbitals in the basis, and better than those that rely on an sp-basis. 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, Br, Zr, Mo and I.
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: D001966:Bromine / Q000737:chemistry*; D007455:Iodine / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D007455:Iodine; D001966:Bromine