【摘要】 <正> 最近,我们采用EHMO电荷自洽法,进行了α-Fe表面铁原子簇的能级、电荷及其对分子氮活化的量化计算。有关参数与铁原子d、s、p组态的选择是通过铁原子簇及N₂的分子轨道能级计算值与实验值的比较。参见表一至表四。铁原子所选用参数与Anderson新近铁原子簇的计算所选用参数基本一致,参见表五。计算表明,细致地选择参数,可以克服Cooper所指出同时选用3d4S4P态对Fe₂的计算的实际偏差,参更多还原

【Abstract】 From F.HMO quantum chemistry calculation of N2 on the α-Fe various atomic clusters, it is indicated that the inclinedly-perching type chemisorption on the exposed(III) plane of α-Fe, compared with the perpendicular-insertion type has larger adsorption energy, smaller bond order of adsorption N2, lar-ger negative charge of N’ and N" atoms, the adsorption type of N2 is w1/μ3(η2), and the active center of ammonia synthesis on Fe-Catalyst is a Fc6 atomic cluster on(III) lattice face of α-Fe. All confirm the model previously proposed by one of the authors of this article. [3]更多还原