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• W2034796653 abstract "The multipolar model of the valence-electron-density distribution for S atoms has been optimized based on theoretical structure factors for six organic molecules. The evaluation of different sets of radial function parameters shows that: (a) the ratio of the n(l) values for different l is more important than their absolute values, as parallel changes in all n(l) for a given atom are compensated for by a change in the refined value of the κ′ parameter, and (b) the (2,4,6,8) set of n(l) with κ′ refined as a single value is an optimal choice of radial function parameters for S atoms." @default.
• W2034796653 created "2016-06-24" @default.
• W2034796653 creator A5022897040 @default.
• W2034796653 creator A5084865051 @default.
• W2034796653 date "2006-04-14" @default.
• W2034796653 modified "2023-09-25" @default.
• W2034796653 title "Finding optimal radial-function parameters for S atoms in the Hansen–Coppens multipole model through refinement of theoretical densities" @default.
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• W2034796653 doi "https://doi.org/10.1107/s0108767306003266" @default.
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