NiSO<sub>4</sub>·6H<sub>2</sub>O晶体的结构、光学和磁学性质的理论研究

NiSO₄·6H₂O晶体的结构、光学和磁学性质的理论研究

摘要: 采用半自洽场(semi-SCF)3d波函数、Ballhausen的自洽场(SCF)O^2-波函数和点电荷模型,通过能量完全对角化方法(CDP),对NiSO₄·6H₂O晶体在常温下的局部对称结构、吸收光谱,电子顺磁共振谱(EPR)以及磁化率χ作出了统一解释.将计算结果与实验值进行了比较.讨论了微扰方法、分子轨道方法(LCAO-MO)、参量拟合方法、Clementi单Zeta波函数等问题.

Abstract: The local structure,optical spectra,electron paramagnetic resonance(EPR) spectra and susceptibility of NiSO₄·6H₂O crystal at room temperature are calculated with a semi-SCF d-orbit wave function model for free Ni²⁺ ions,a point-charge model and Ballhausen's SCF wave functions for O^2- using a complete diagonalization procedure(CDP).Theoretical results are in good agreement with experimental data.Some controversial issues,such as perturbation method,LCAO-MO method,parameter fitting and Clementi's single-zeta wave function are explained.