计算物理 ›› 2006, Vol. 23 ›› Issue (5): 576-582.
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陈太红
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CHEN Tai-hong
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摘要： 采用半自洽场(semi-SCF)3d波函数、Ballhausen的自洽场(SCF)O2-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.
关键词: 晶体场和配位场, 光学和磁学性质, 电子顺磁共振谱, 局部结构, 磁化率
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 O2- 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.
Key words: crystal and ligand fields, optical and magnetic properties, electron paramagnetic resonance spectra, local structure, susceptibility
中图分类号:
O737
陈太红. NiSO4·6H2O晶体的结构、光学和磁学性质的理论研究[J]. 计算物理, 2006, 23(5): 576-582.
CHEN Tai-hong. A Theoretical Study on the Local Structure,Optical Spectra and EPR Spectra of NiSO4·6H2O Crystals[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2006, 23(5): 576-582.
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