原子结构参数的Xα法计算

Xα-CALCULATION OF THE STRUCTURE PARAMETERS OF ATOMS

本文推荐一种修改的Xα方法以计算分子中原子的结构参数,从而可进一步对分子的某些性质作出表征或者计算。所用的方法可计算不同化学环境下原子的参数。由于掌握了在分子中原子的波函数、径向分布函数、散射因子等基本参数和函数,故此法实际上可推广用到多种原子参数的计算上去。此计算可用微机实现,不像从头算那样耗时多,结果却不比从头算差,因此推荐此法是有益的。

A modified X-alpha SCF method is proposed for calculating atomic structure parameters in a molecule, and further characterization or calculation of some properties of a molecule could performed based on the calculated parameters. The method could be caulculate the atomic parameters in different enviroments.Since the basic parameters as wavefunctions, radial distribution functions and scattering factors were dealt with in the calculation, the method in fact can be extended to various atomic structural parameters calculations.In addition, the calculation could be completed by a micro or super micro computer, it is time-saving compared with the ab initio method while the results are comparable with those from ab initio calculation.Therefore it is helpful to recommend this method.