磷灰石矿物表面化学特性的量子化学计算

采用量子化学从头算起方法中的RHF (HartreeFockRoothaan) 具体方法, 利用STO-3G基组, 对磷灰石矿物表面的能级、前线轨道组成等性质进行计算; 并在磷灰石的特征结构下, 应用DV-X_α法考查了磷灰石的前沿轨道和Fermi能级等性质.通过对计算结果的讨论, 推知在磷灰石的Ca₃₈和P₃₉之间所形成的共价键最强, 也表明该成键的原子之间化学稳定性最强, 同时可以推知在磷灰石表面的其他位置例如Ca₂₄和P₂₅之间成键的位置上化学活性较强, 从而对磷灰石矿物表面吸附能力及表面活性进行研究. 

Quantum Chemistry Calculation on Mineral Surface Chemistry Character of Apatite

In this paper, the Gaussian98W software package and the STO-3G basis set have been adopted to study the electric charge, main atomic orbital populations of some frontier molecular orbits and covalent bond level of main atom of apatite surface on the basis of the Hartree-Fock-Roothaan (RHF) method arising from quantum chemistry ab-initio calculation. In apatite crystal structure, the composition characteristics of some frontier molecular orbits and Fermi levels are discussed by means of DV-X_α calculations. The results show that the highest occupied molecular orbits (HOMO) and the lowest unoccupied molecular orbits (LUMO) of the apatite cluster are primarily composed of Ca₃₈ and P₃₉, which results in the strongest covalent bone make of Ca₃₈ and P₃₉. Meanwhile, The structure achieves a good chemical stability. Then these results can be used to help us predict the adsorption ability and surface activity of apatite.