重要生物微量元素和常见负电性元素在不同价态和电子组态下的轨道指数和电负性

ATOMIC ORBITAL EXPONENTS AND ORBITAL ELECTRONEGATIVITIES OF THE BIOLOGICALLY IMPORTANT TRACE ELEMENTS AND COMMON ELECTRONEGATIVE ELEMENTS IN DIFFERENT VALENCES AND DIFFERENT ELECTRONIC CONFIGURATIONS

本文用Xα方法计算出不同价态与电子组态下锰、铁、钴、铜、锌及钼等过渡族重要生物微量元素和氮、氧、氟、磷、硫、氯、硒和溴等常见负电性元素的数值原子轨道和轨道(?)负性值,再用数值拟合方法得出这些原子轨道的单ξ和双ξSlater型基函数的指数.研究了这些元素的原子所带电荷和电子组态对其原子轨道指数与轨道电负性的影响,给出了相应的回归公式.这些公式有较高的精确度,不但为研究这些元素化合物的电子结构提供基础参数,也为电荷自洽型的计算提供较可靠的计算公式.

The nonrelativistic Xα calculations are carried out to obtain the numerical atomic orbitals and orbital electronegativities of the biologically important trace transition elements (Mn,Fe,Co,Cu,Zn,Mo) and the common electronegative elements (N,O,F,P,S,Cl,Se,Br) in different valences and different electronic configurations. The single ζ STO exponents of all their atomic orbitals and the double ζ STO exponents of the valence d atomic orbitals of the transition elements are then obtained by numerical fitting. The effect of charge and electronic configuration of the ions on the orbital exponent and electronegativity is studied and the corresponding regression formulas are given. These formulas in higher precision provide not only the basic parameters for studies on the electronic structure of the compounds of these elements but also the more reliable iteration formulas for calculations through the self-consistence of charge approach.