物理化学学报 >> 1995, Vol. 11 >> Issue (07): 659-662.doi: 10.3866/PKU.WHXB19950719
Zhu Xiao-Lei,Jin An-Ding
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.
Structure parameters of atoms,
X-ray scattering factors
朱小蕾,金安定. 原子结构参数的改进Xa法计算[J]. 物理化学学报, 1995, 11(07): 659-662.
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.
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