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本文利用自编波函数绘图程序JDPLOT绘制了固氮酶Fe—Mo辅基模拟物Fe—Mo—S原子簇中FeS_2Mo四元环的成键轨道的波函数等值图和立体电子密度轮廓图,分析了Fe—Mo间的成键轨道的性质,进一步证实了Fe—Mo之间存在着较强的金属——金属键。
In this paper, we plotted the wavefunctions and the three-dimensional electron density profiles of the bond-orbital of FeS_2Mo four-membered ring in the Fe-Mo-S cluster of the nitrogenase-immobilized Fe-Mo-S clusters using the self-developed wave plotting program JDPLOT The properties of the bonding orbital between Fe-Mo further confirmed the existence of strong metal-metal bonds between Fe-Mo.