DOIAbstract
用密度泛函理论的DFT-LDA/NL方法研究BX3（X=F, Cl, Br）分子的Lewis酸性. 计算BX3分子的硬度时, 采用一个可供选择的方法.该法是密度泛函理论的Janak定理的推广. 结果表明, 分子硬度是BX3 Lewis酸性的最好表征. 应用Pearson的软硬酸碱（HSAB）原理可以合理地解释BX3酸性的变化规律.Density functional theoretical calculations on BX3 (X = F, Cl, Br) have been carried out at LDA/NL levels in order to interpret the experimental Lewis acidity scale for these molecules studied. An alternative calculation method for chemical hardness, based on the Janak's extension of density-functional theory for fractional occupancies, is employed in the study of the Lewis acidity of boron trihalide. It is shown that the acidity of boron trihalide can be understood in term of the hardness. The molecular hardness calculated from the valence orbital hardness is found to be ...
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