分子间相互作用的点偶极近似

The Point Dipole Approximation for the Interaction between Molecules

由水分子的分子轨道波函数计算了它周围的电场分布。结果表明通常用偶极-偶极相互作用来描述分子间相互作用的方法近似程度很差。理论说明静电序列中正端的物质具亲水性而负端物质具疏水性。

Using the wave function of LCAO MO the potential V_e(r)of electric field of a water molecule is given,which is differ very much from the potential V_d(r)of a point dipole.The dipole-dipole interaction for molecules is a very poor approx- imation.The lyophilic or lyophobic property of substances near the positive or negative end of the electrostatic order is explained.