Platts James A
School of Chemistry, Cardiff University, Park Place, Cardiff, UK CF10 3AT.
Phys Chem Chem Phys. 2005 Nov 21;7(22):3805-10. doi: 10.1039/b510993k. Epub 2005 Sep 14.
A number of properties of interatomic surfaces, as defined by the quantum theory of atoms in molecules (QTAIM), are calculated for approximately 50 molecules. These integrated surface properties are then tested for their ability to correlate and predict bond energies from MP2 atomisation energies. Three surface properties, each with units of energy, are found to show strong correlations with bond energy: single parameter models work well for non-polar bonds, but fail for polar and ionic bonds, where multi-variate methods are required. The local curvature of the interatomic surface is found to be useful this respect, reflecting charge transfer effects.
根据分子中原子的量子理论（QTAIM）定义，计算了约50个分子的一些原子间表面性质。然后测试这些综合表面性质与MP2原子化能关联和预测键能的能力。发现三种具有能量单位的表面性质与键能显示出强相关性：单参数模型对非极性键效果良好，但对极性键和离子键失效，对于极性键和离子键需要多变量方法。发现原子间表面的局部曲率在这方面很有用，反映了电荷转移效应。
