Department of Quantum Chemistry, Nicolaus Copernicus University, PL-87 100 Toruń, Poland.
J Phys Chem A. 2010 Feb 11;114(5):2240-4. doi: 10.1021/jp911047s.
The influence of various basis sets used in HF and DFT/B3LYP calculations to the values of atoms in molecules (AIM) parameters derived from the electron density distibution for weak hydrogen-bonded systems is investigated. Using three model complexes, F(3)CH...NH(3), F(3)CH...NCH, and FCCH...NH(3), we show that values of the most important AIM parameters calculated in the bond critical point of the H...N hydrogen bond are almost independent of both the method and the basis set. Only the smallest Dunning-type cc-pVDZ or aug-cc-pVDZ basis sets may lead to poor results, whereas even medium-sized Pople-type basis sets can give reasonable results converting to those obtained from the use of large Dunning-type basis sets.
研究了 HF 和 DFT/B3LYP 计算中使用的不同基组对弱氢键体系电子密度分布得到的分子中原子（AIM）参数值的影响。使用三个模型配合物，F(3)CH...NH(3)、F(3)CH...NCH 和 FCCH...NH(3)，我们表明，在 H...N 氢键的键临界点计算的最重要的 AIM 参数值几乎与方法和基组无关。只有最小的 Dunning 型 cc-pVDZ 或 aug-cc-pVDZ 基组可能导致较差的结果，而即使是中等大小的 Pople 型基组也可以给出合理的结果，转化为使用大型 Dunning 型基组得到的结果。
