期刊
CHEMICAL PHYSICS LETTERS
卷 351, 期 1-2, 页码 142-148出版社
ELSEVIER
DOI: 10.1016/S0009-2614(01)01361-6
关键词
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Approximate determination of electron localization function (ELF) from electron density and its first and second derivatives is described. It is demonstrated that the second-order gradient expansion of the kinetic energy density yields the modified ELF. which exhibits all the features characterizing electron pairing. Calculations based on the accurate electron densities derived from X-ray diffraction data carried out for crystalline magnesium oxide, chlorine and urea: they demonstrate that the ELF reveals important peculiarities of crystal architecture. (C) 2002 Elsevier Science B.V. All rights reserved.
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