In this work applicability of proton donor group stretching vibration force constants k_s and intermolecular stretching force constants k_σ for evaluations of hydrogen bond strength and geometry are discussed. For a set of 30 complexes with F···HF hydrogen bonds in a wide range 0.5–48 kcal/mol by means of quantum chemical calculations equilibrium geometries, complexation energies, vibrational frequencies and corresponding force constants were calculated (MP2/aug-cc-pVTZ). It is shown, that properties of a hydrogen bond are more strictly correlated with the values of force constants than with vibrational frequencies. Easy-to-use equations for estimations of hydrogen bond energy ∆E and geometry (r_FH, r_FF) based on k_s and k_σ values are proposed.

在质子供体基团的这一工作适用性伸缩振动力常数ķ_小号和分子间的拉伸力常数ķ _σ为的氢键强度和几何形状的评价进行了讨论。通过量子化学计算，对一组30个范围为0.5-48 kcal / mol的F··HF氢键的配合物，计算了平衡几何构型，络合能，振动频率和相应的力常数（MP2 / aug-cc -pVTZ）。结果表明，与振动频率相比，氢键的性质与力常数的值更严格相关。易于使用的方程式，用于估计氢键能∆ E和几何形状（r _FH，- [R _FF基于）ķ_小号和ķ _σ提出的值。