A method of incorporating the composition into the calculation of the O Ka X-ray emission spectrum of the glassy state SiO2Na2O binary slag with the DV-Xα molecular orbital calculation
作者： Masao Morishita , Koichiro Koyama , Tadayoshi Kikko , Masahiko Morinaga , Hirohiko Adachi
DOI: 10.1016/S0065-3276(00)37012-5
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摘要: Abstract O K a X-ray emission spectra for SiO 2 Na binary slags simulated with the DV-Xα molecular orbital calculation were compared ones measured by EPMA. The composition of slag has been incorporated into 2p , partial density states (PDOS) calculation. PDOS, as function Na content, agreed well glassy state 66.7mol%SiO -33.3mol%Na and 42.0mol%SiO -58.Omo1%Na stags.The present method was found to provide very useful means clarifying change in ionic configuration metal oxide also understanding basicity.
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