On the Efficient Selection of Frequencies for Interpolating Dynamic Multipole Polarizabilities

Authors: Figari, G.; Magnasco, V.

Source: Computing Letters, Volume 3, Numbers 2-4, 2007 , pp. 277-284(8)

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Abstract:

We improve a previously reported technique for interpolating available values of atomic or molecular frequency-dependent multipole polarizabilities and calculating the related dispersion constants. The improvement is provided by a simple formula allowing for an efficient selection of the frequencies involved (i.e. the frequencies implying numerical evaluations performed on the interpolated polarizability). It is shown that sensibly lower interpolative errors are obtained, so giving an enhanced accuracy in the subsequent calculation of the related dispersion constants.

Keywords: DISPERSION CONSTANTS; FREQUENCY-DEPENDENT POLARIZABILITIES; INTERPOLATION TECHNIQUES

Document Type: Research article

Affiliations: 1: Department of Chemistry and Industrial Chemistry, University of Genoa, I-16100 Genoa, Italy

Publication date: 2007-11-01