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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.
In this paper, Xα method was used to calculate the important bio-trace elements and nitrogen, oxygen, fluorine, phosphorus, sulfur, chlorine, selenium and bromine of transitional groups such as manganese, iron, cobalt, copper, zinc and molybdenum under different valence states and electron states Negative electrical elements of the value of the atomic orbit and orbit (?) Negative value, and then obtained by numerical fitting these single orbit ξ ξSlater basis function index. Studied the atomic charge of these elements and electrons The effects of configuration on their atomic orbital index and orbital electronegativity are given and the corresponding regression formulas are given.These formulas have higher accuracy and provide the basic parameters not only for studying the electronic structure of these elemental compounds but also for the charge self-consistent Type calculation provides a more reliable calculation formula.