期刊
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
卷 62, 期 -, 页码 224-227出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S0108767306003266
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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 kappa' parameter, and (b) the (2,4,6,8) set of n(l) with kappa' refined as a single value is an optimal choice of radial function parameters for S atoms.
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