摘要
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 BX3Lewis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
Density functional theoretical calculations on BX 3 (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 the best characteristic for the Lewis acidity of boron trihalide.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2001年第7期1193-1196,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金 (批准号 :2 98310 10
2 0 0 2 30 0 5 )