ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 1995,Vol.11>> Issue(07)>> 659-662     doi: 10.3866/PKU.WHXB19950719         中文摘要
A Modified Xa-SCF Calculation of the Structure Parameters of Atoms
Zhu Xiao-Lei,Jin An-Ding
Department of Chemistry,Nanjing Normal University,Nanjing 210097
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vA modified Xα-SCF method is proporsed for calculating atomic structure parameters of a molecule and further characterization or calculation of some other properties of a molecule could be performed based on the calculated parameters. The method could be used to calculate the atomic parameters in different environments. Since the basic parameters as wavefunctions, radial distribution functions and scattering factors were known by the calculation, the method in fact can be extended to the calculation of various atomic structural parameters. In addition, the calculation could be carried out by a micro-computer, it is time-saving, and the calculation results are comparable with those from the ab initio method.

Keywords: Xa-method   Structure parameters of atoms   X-ray scattering factors  
Received: 1994-06-13 Accepted: 1994-11-08 Publication Date (Web): 1995-07-15
Corresponding Authors: Zhu Xiao-Lei Email:

Cite this article: Zhu Xiao-Lei,Jin An-Ding. A Modified Xa-SCF Calculation of the Structure Parameters of Atoms[J]. Acta Phys. -Chim. Sin., 1995,11 (07): 659-662.    doi: 10.3866/PKU.WHXB19950719
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