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铁道科学与工程学报

JOURNAL OF RAILWAY SCIENCE AND ENGINEERING

Vol. 15    No. 4    August 2005

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Effects of combination modes of favorable growth unit of Al(OH)3 crystals precipitating on Van der Waals and chemical bond force
WU Zheng-ping(吴争平), CHEN Qi-yuan(陈启元), 
YIN Zhou-lan(尹周澜), LI Jie(李 洁)

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 

ISSN 1672-7029
CN 43-1423/U

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