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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N_2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Fe_2的计算的实际偏差,参
Recently, we have used EHMO charge self-consistent method to calculate the energy level and charge of α-Fe surface iron clusters and their quantification of molecular nitrogen activation. The relevant parameters and the choice of d, s, p for iron atom are calculated by comparing the calculated orbital energy levels of iron clusters and N 2 with the experimental values. See Table I to Table IV. The parameters selected for the iron atom are basically the same as the parameters used for the calculation of Anderson’s recent iron clusters, see Table 5. The calculation shows that careful selection of parameters can overcome the actual deviation of calculated Cooper 3d4S4P state of Fe2 calculated simultaneously,