TY - JOUR
T1 - MIDI! basis set for silicon, bromine, and iodine
AU - Li, Jiabo
AU - Cramer, Christopher J.
AU - Truhlar, Donald G.
PY - 1998/5
Y1 - 1998/5
N2 - 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.
AB - 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.
KW - Basis functions
KW - Bond angle
KW - Bond length
KW - Charges, partial atomic
KW - Dipole moment
KW - d polarization functions
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U2 - 10.1007/s002140050323
DO - 10.1007/s002140050323
M3 - Article
AN - SCOPUS:0032380559
SN - 1432-881X
VL - 99
SP - 192
EP - 196
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
IS - 3
ER -