Journal of Molecular Modeling

, Volume 15, Issue 3, pp 295–308 | Cite as

AM1* parameters for bromine and iodine

Original Paper

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.

Keywords

AM1* Bromine parameters Iodine parameters Semiempirical MO-theory 

Supplementary material

894_2008_419_MOESM1_ESM.doc (1 mb)
Supplementary Material(DOC 1.03 MB)

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Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  1. 1.Computer-Chemie-Centrum and Interdisciplinary Center for Molecular MaterialsFriedrich-Alexander-Universität Erlangen-NürnbergErlangenGermany

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