Effects of combination modes of favorable growth unit of Al(OH)_3 crystals precipitating on Van der

• 作 者: 吴争平 陈启元 尹周澜 李洁
• 机 构: School of Chemistry and Chemical Engineering,Central South University,School of Chemistry and Chemic
• 出 处: Transactions of Nonferrous Metals Society of China
• 发表日期: 2005年04期
• 关键词: favorable aluminate Orbital dipole agglomeration systematically radius orbital b

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)_18(H_2O)_6 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.

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) _18 (H_2O) _6 of Al (OH) _3 crystals precipitated 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 the chemical bond force is analyzed using total energy, orbital population and orbital energy.