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本文考察了优化的系列分子基函数非线性参数ξ与原子电负性之间的关系,发现用原子电负性及其它参数可以较好地拟合基函数中非线性参数ξ的优化值.因此,可用因素分析式的形式反映优化ξ随环境变化而变化,这对于自洽场从头计算来说,是一个减少计算饥机时的方法.通过对系列分子中各个原子的ξ在文献中的优化值,由因素分析式计算的值及本文中的优化值相比较表明:用原子电负性及其它参数确定自洽场从头计算中基函数的近优化的非线性参数ξ是可行的.
In this paper, the relationship between the nonlinear parameter ξ and the atomic electronegativity of the optimized series of molecular basis functions is investigated. It is found that the optimal values of the nonlinear parameter ξ in the basis function can be well fitted by atomic electronegativity and other parameters. , Which can be used to reflect the change of optimization ξ with environmental changes in the form of factor analysis, which is a way to reduce the computational hunger for self-consistent field ab initio calculation. By optimizing the ξ in the literature for each atom in a series of molecules The comparison of the values calculated by the factor analysis and the optimized values in this paper shows that it is feasible to determine the near-optimal nonlinear parameter ξ of the basis functions in the ab initio calculations using atomic electronegativity and other parameters.