摘要
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, we have examined the relation between the non-linear parameters of the basis sets of series molecules, discovered that atomic electronegativity and other parameters can be used to express the optimized non-linear parameters of the basis sets. So we can use analytical formula to represent the changing of the ξ varing with molecular circumstance, this is a method of the reduce compatation time. Through the comparison of the optimized ξs in the references, our optimized ξs and the calcculated ξs of the formula, we can see that: using atomic electronegativity and other parameters to determine the near optimized non-linear parameters of the basis sets in the SCF abinitio calculations is possible.
出处
《山东建材学院学报》
1989年第2期14-19,共6页
Journal of Shandong Institute of Building Materials
关键词
基函数
非线性参数
电负性
Basis sets
non-linear parameters
Electronegativity
