期刊
CHEMICAL PHYSICS LETTERS
卷 385, 期 5-6, 页码 431-434出版社
ELSEVIER
DOI: 10.1016/j.cplett.2004.01.005
关键词
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Stockholder atom densities are projected onto nucleus-centered spherical harmonics to derive radial basis functions that are applicable for modeling atoms in molecules. The method, providing an exact representation of the molecular density in terms of one-center contributions, can be used to predict electrostatic properties of large systems and to improve density fitting to X-ray diffraction data. (C) 2004 Elsevier B.V. All rights reserved.
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