【摘 要】
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The dipole moment, total energy, atomic charge, orbital population and orbital energy of four representative combination models of the favorable growth unit Al6
【机 构】
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School of Chemistry and Chemical Engineering
论文部分内容阅读
The dipole moment, total energy, atomic charge, orbital population and orbital energy of four representative combination models of the favorable growth unit Al6 (OH)18 (H2O)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.
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