Abstract
The exponents and relative positions have been optimized for bond functions to be used as polarization functions in the theoretical treatment of small cycles. The transferability of the conventional bond functions to this type of “compact” systems is analyzed for the particular case of dioxirane and it is shown that they can be replaced by a single function located inside the ring (ring function) which describes equally well the polarization effects on the equilibrium geometry, charge distribution and dipole moment. These conclusions are corroborated by the characteristics exhibited by the corresponding localized molecular orbitals.
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de Paz, J.L.G., Yáñez, M. Ring functions, as polarization functions, forab initio calculations on small rings: Dioxirane. Theoret. Chim. Acta 64, 57–64 (1983). https://doi.org/10.1007/BF00554153
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DOI: https://doi.org/10.1007/BF00554153