Effects of combination modes of favorable growth unit of Al(OH)_3 crystals precipitating on Van der Waals and chemical bond force

摘要

The dipole moment, total energy, atomic charge, orbital population and orbital energy of four representative combination models of the favorable growth unit Al_6 (OH)u(H_2O)( of Al_(OH)_3 crystals precipitating are calculated by ab initio at RHF/STO-3G, RHF/3-21G, RHF/6-31G levels and DFT at RB3LYP/STO-3G, RB3LYP/ 3-21G, RB3LYP/6-31G levels with Dipole & Sphere solvent model. The effect of various combination models on Van der Waals force is analyzed using dipole moment and molecular radius > and that on chemical bond force is analyzed using total energy, orbital population and orbital energy.