卤素阴离子与氨分子复合物分子间氢键的密度泛函理论研究

摘要

The stationary points characterizing the potential energy profiles of the complex processes ofthe halide ions X- (X=F,C1,Br,Ⅰ) and ammonia have been investigated with the aid of densityfunctional theory.The B3LYP calculations reveal that the ammonia molecule is attached to the halideanion by a near linear hydrogen bond.The optimized geometries and NBO analysis indicate that thecomplexes of X- (X=F,Cl,Br,Ⅰ) with ammonia exist as ion-dipole molecules.%利用密度泛函理论(DFT)研究了卤素阴离子X-(X=F,Cl,Br,Ⅰ)与氨分子NH3复合物势能面上的稳定点,计算结果表明氨分子通过一个近似直线的单氢键结合到卤素离子上,优化的几何结构和自然键轨道(NBO)分析表明卤素离子X- (X=F,Cl,Br,Ⅰ)与NH3分子形成的复合物以离子偶极型(ion-dipole)分子的形式存在.