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Citation: Zhu Xiao-Lei, Jin An-Ding. A Modified X_a-SCF Calculation of the Structure Parameters of Atoms[J]. Acta Physico-Chimica Sinica, ;1995, 11(07): 659-662. doi: 10.3866/PKU.WHXB19950719 shu

A Modified X_a-SCF Calculation of the Structure Parameters of Atoms

1.
Department of Chemistry,Nanjing Normal University,Nanjing 210097

Received Date: 13 June 1994
Available Online: 15 July 1995

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.
- X_a-method,
- Structure parameters of atoms,
- X-ray scattering factors
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通讯作者: 陈斌, bchen63@163.com

A Modified X_a-SCF Calculation of the Structure Parameters of Atoms