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本文根据离子晶体模型,计算了钛酸钼铁电性晶体的天然梧化(56微库/平方厘米),极化能(-50仟卡/克分子)和晶格能(-3542仟卡/克分子),并与实验值(26微库/平方厘米),-3605仟卡/克分子)作比较,讨论了Ti-O化学键的性质,考虑到离子有效正负电荷减少时,不但库化电场降低,而且氧离子的电子极化率和锈导偶极矩也必然大大降低,可以看出,这天然极化的实验值仍然表示Ti-O键具有相当大的离子性程度.参照文献的x-光谱数据讨论了BaTiO_3的化学键性质.
Based on the ion crystal model, the calculation results of natural WuHuang (56 micrograms / cm 2), polarization energy (-50 kcal / mol) and lattice energy (-3542 kcal / Mole), and compared with the experimental value (26 micro / cm2), - 3605 kcal / mole), discussed the nature of the Ti-O chemical bond, taking into account the effective positive and negative ion ion decreases, not only the reservoir The electric field is reduced and the electron polarizability and the induced conductance dipole moment of the oxygen ions are bound to be greatly reduced. It can be seen that the experimental data of this natural polarization still indicates that the Ti-O bond has a considerable degree of ionicity. The x-spectral data discusses the chemical bonding properties of BaTiO 3.