Transactions of Nonferrous Metals Society of China
JOURNAL OF RAILWAY SCIENCE AND ENGINEERING
|Vol. 15 No. 4 August 2005|
（School of Chemistry and Chemical Engineering, Central South University,
Changsha 410083, China）
Abstract: 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.
Key words: gibbsite; combination; ab initio; DFT; chemical bond force; Van der Waals force