物理化学学报 >> 1995, Vol. 11 >> Issue (07): 659-662.doi: 10.3866/PKU.WHXB19950719

研究简报 上一篇    下一篇

原子结构参数的改进Xa法计算

朱小蕾,金安定   

  1. 南京师范大学化学系|南京 210097
  • 收稿日期:1994-06-13 修回日期:1994-11-08 发布日期:1995-07-15
  • 通讯作者: 朱小蕾

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

Zhu Xiao-Lei,Jin An-Ding   

  1. Department of Chemistry,Nanjing Normal University,Nanjing 210097
  • Received:1994-06-13 Revised:1994-11-08 Published:1995-07-15
  • Contact: Zhu Xiao-Lei

关键词: Xa方法, 原子结构参数, 原子的X射线散射因子

Abstract:

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.

Key words: Xa-method, Structure parameters of atoms, X-ray scattering factors