Molecular Orbital Calculation of EPMA Spectrum of Oxygen Ion in Slag Used for Iron and Steel Making

采用DV-X α分子轨道计算方法模拟了SiOMICRON_2-Na_2OMICRON二元炉渣的OMICRON KAPPA_< α >和Si KAPPA_< β >光谱。本文首次将炉渣成分纳入到OMICRON_<2p>和Si_<3p>偏态密度（PDOS）的计算中。计算得到的Na_2OMICRON含量的OMICRON_<2p>和Si_<3p> PDOS与实验得到的66.7mol%SiOMICRON_2-33.3mol%Na_2OMICRON -50mol% SiOMICRON_2-50mol%Na_2O和42mol%SiOMICRON_2-58mol%Na_2OMICRON二元渣的OMICRON KAPPA_< α >和Si KAPPA_< β > EPMA谱符合较好。本方法为阐明渣的EPMA谱随金属氧化物含量的变化提供了一种非常有用的方法，同时也为理解碱度的概念提供了一种非常有用的方法。

Anew method has been developed to simulate OMICRON KAPPA_<alpha> and Si KAPPA_<beta> spectra of SiOMICRON_2-Na_2OMICRON binary slags using the DV-X alphamolecular orbital calculation. The composition of the slag has been incorporated for the first time in the calculation of the OMICRON_<2p> and Si_<3p> partial densitiy of states (PDOS). The calculated OMICRON_<2p> and Si_<3p> PDOS dealing with the Na_2OMICRON content agreed well with the experimental OMICRON KAPPA_<alpha> and Si KAPPA_<beta> EPMA spectra of the 66.7mol%SiOMICRON_2-33.3mol%Na_2OMICRON 50mol%SiOMICRON_2-50mol%Na_2O and 42mol%SiOMICRON_2-58mol%Na_2OMICRON binary slags. The present method was found to provide a very useful means of clarifying the change in shape of the EPMA spectrum of the slag with the metal oxide content, and also of understanding the concept of basicity at the same time.