Reactivity of Tourmaline by Quantum Chemical Calculations

• 作 者: 周泳
• 机 构: Faculty of Earth Sciences China University of Geosciences,School of Environmental Studies,China Univ
• 出 处: Journal of Wuhan University of Technology(Materials Science
• 发表日期: 2007年04期
• 关键词: reactivity hydroxyl donor orbital readily hexagonal luster occupied acceptor Bec

ZnAb initio calculations on reactivity of tourmaline were performed using both Gaussian and density function theory discrete variation method(DFT-DVM).The HF,B3LYP methods and basis sets STO-3G(3d,3p),6-31G(3d,3p)and 6-311++G(3df,3pd)were used in the calculations.The experimental results show energy value obtained from B3LYP and 6-31++1G(3df,3pd)basis sets is more accurate than those from other methods.The highest occupied molecular orbital(HOMO)of the tourmaline cluster mainly consists of O atom of hydroxyl group with relative higher energy level,suggesting that chemical bond between those of electron acceptor and this site may readily form,indicating the higher reactivity of hydroxyl group.The lowest unoccupied molecular orbital(LUMO)of the tourmaline cluster are dominantly composed of Si,O of tetrahedron and Na with relative lower energy level,suggesting that these atoms may tend to form chemical bond with those of electron donor.The results also prove that the O atoms of the tourmaline cluster have stronger reactivity than other atoms.

ZnAb initio calculations on reactivity of tourmaline were performed using both Gaussian and density function theory discrete variation method (DFT-DVM). The HF, B3LYP methods and basis sets STO-3G (3d, 3p), 6-31G (3d, 3p) and 6-311 ++ G (3df, 3pd) were used in the calculations. The experimental results show energy value obtained from B3LYP and 6-31 ++ 1G (3df, 3pd) basis sets is more accurate than those from other methods. The highest occupied molecular orbital (HOMO) of the tourmaline cluster mainly consists of O atom of hydroxyl group with relative higher energy level, suggesting that chemical bond between those of electron acceptor and this site may readily form, indicating the higher reactivity of hydroxyl group. The lowest unoccupied molecular orbital (LUMO) of the tourmaline cluster are dominantly composed of Si, O of tetrahedron and Na with relative lower energy level, suggesting that these atoms may tend to form chemical bond with those of electron donor. The results also prove that the O atoms of the tourma line cluster have stronger reactivity than other atoms.