摘要
用LANL2DZ基组Hartree-Fock 分子轨道计算尖晶石晶体结构中心离子的四面体和八面体配位结构的分子壳能量。中心离子的八面体择位能与其形成的尖晶石矿物类型关联;混合尖晶石型的反尖晶石型程度可根据地球化学局域平衡的热力学关系利用中心离子的八面体择位能进行定量计算,与实验数据一致。
Simulation of multifarious spinel mineral structures for tetrahedral and octahedral configuration were adopted with LANL2DZ base sets of ab initio Hartree Fock molecular orbital calculating. It shows that energy of spinel model cluster for various coordination center cation is indication of the coordination center cations distributing in spinel mineral. The octahedral site preference energy for coordination center cations and spinel mineral structures can be used of calculation for distributing coefficient of various coordination center cation in spinel model cluster. The calculating result is consistent with experimental result. It proves that quantum geochemistry theory is one of the methods for researching and discussing about geochemical behaviour of element and mineral structures.
基金
国家自然科学基金!重点资助项目(49633120)
关键词
量子地球化学
尖晶石
矿物结构
阳离子分布
quantum geochemistry
spinel
ab initio Hartree Fock molecular orbital calculationd
