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α-Fe表面铁原子簇对分子氮的活化吸附模型的EHMO计算
Authors
张平
韩宝华
黄开辉
Publication date
29 August 1979
Publisher
Abstract
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,
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Last time updated on 16/06/2016