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若干含氧酸盐熔盐Raman光谱表明:含氧酸根离子的v_1峰(对称伸缩振动散射)位置随阳离子不同而异,James在解释NO_3~-在熔盐中的Raman光谱时,认为正电场较强的阳离子可能使NO_3~-中N—O键电子云密度增加,从而使力常数增大,v_1峰频率上升。为了探讨这一观点是否正确以及它对其它含氧酸根离子是否适用,我们用EHMO方法计算了若干由碱金属离子Me~+和含氧酸根离子XO_m~(m-)(包括NO_3~-、NO_2~-、IO_3~-等)组成的原子簇(Me~+)_x(XO_n~(m-))中的X—O键的重叠集居数和原子净电荷,并考察其与相应的熔盐的Raman光谱v_1峰位置的关系。以探讨v_1峰位移的物理实质。
Some Raman spectra of molten salts of oxysalt show that the positions of v_1 peak (symmetric stretching vibration scattering) of oxo acid ions vary with the cation. When explaining the Raman spectrum of NO_3 ~ - in molten salt, James considers that the positive electric field Strong cations may increase the electron cloud density of N_O bonds in NO_3 ~ - so that the force constant increases and the frequency of v_1 peaks increases. In order to explore whether this view is correct and whether it is suitable for other oxyacid ions, we calculated the number of ions consisting of alkali metal ions Me ~ + and oxyacid ions XO_m ~ (m -) (including NO_3 ~ -, NO_2 (+) _ X (XO_n ~ (m-)) of the cluster of atoms and the net atomic charge of the X-O bond in the atomic cluster (~ ~, IO_3 ~ The relationship between the Raman peak position of v_1 peak. To explore the physical essence of v_1 peak displacement.