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用从头算势诱导极小二乘拟合(PD/LSF)和(exp-6-1)函数研究了1.1-二氟乙烷和1,2-二氟乙烷分子内非键原子间的相互作用。计算结果表明,同分异构体的能量稳定性差,在于分子内非键原子间的相互作用。该模式提供了一种简单、实用的研究分子内非键相互作用的方法。
The ab initio potentiometric least square fitting (PD / LSF) and (exp-6-1) functions were used to study the interaction between 1.1-difluoroethane and 1,2-difluoroethane effect. The calculation results show that the energy stability of the isomers is poor, which lies in the intramolecular non-bonding interactions. This model provides a simple and practical method to study intramolecular non-bond interactions.