Theoretical Chemistry Accounts

, Volume 99, Issue 3, pp 192–196

MIDI! basis set for silicon, bromine, and iodine

Authors

  • Jiabo Li
    • Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA
  • Christopher J. Cramer
    • Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA
  • Donald G. Truhlar
    • Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA
Regular article

DOI: 10.1007/s002140050323

Cite this article as:
Li, J., Cramer, C. & Truhlar, D. Theor Chem Acc (1998) 99: 192. doi:10.1007/s002140050323

Abstract.

The MIDI! basis set is extended to three new atoms: silicon, bromine, and iodine. The basis functions for these heteroatoms are developed from the standard 3-21G basis set by adding one Gaussian-type d subshell to each Si, Br, or I atom. The exponents of the d functions are optimized to minimize errors in the geometries and charge distributions that these basis functions yield when they are used in Hartree-Fock calculations with all atoms represented by the MIDI! basis. The MIDI! basis is defined to use five spherical d functions in a d subshell. We present a detailed comparison of such calculations to calculations employing six Cartesian d functions in each d subshell; these studies show that 5D and 6D options give very similar results for molecular geometries and dipole moments, not only for compounds containing Si, Br, and I but also for compounds containing N, O, F, P, S, and Cl. The MIDI! basis set is also tested successfully for hypervalent Si compounds.

Key words: Basis functions Bond angle Bond length Charges partial atomic d polarization functions Dipole moment ?tpb=-3.5

Copyright information

© Springer-Verlag Berlin Heidelberg 1998