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leonzhang80鐵蟲 (正式寫手)
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[求助]
bond valence sum calculations
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小弟在兩篇IC文獻上看到如下兩句話: 1. The assignment of the oxidation states for the Eu atoms is consistent with the charge and confirmed by bond valence sum calculations. The valence sums for the two Eu atoms are 2.79 and 3.22, respectively, which are in good agreement with the expected bond valence of 3.00.(Inorganic Chemistry, Vol. 46, No. 4, 2007, 1171) 2. So, we have used bond order calculations to confirmthe coordination environment of Pb centers. The analysis of bond valences reveals that the valences associated with the existing Pb-O bonds are 1.921 for Pb1 and 1.804 for Pb2.(Inorganic Chemistry, No. 48, 2009,6517) 請問這些文獻里面的bond valence sum是如何計算的,我在一些帖子上面看到過一些信息并下載了一個叫BONDVAL.EXE的軟件,但是我load自己的cif文件計算時出現(xiàn)“error loading structure file xxx.cif invalid file header” 哪位能指點一下是我應(yīng)該用其它軟件計算還是使用這個軟件但是操作錯誤? |
至尊木蟲 (文壇精英)
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木蟲 (正式寫手)

木蟲 (正式寫手)
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