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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.
By using semi-self-consistent field (semi-SCF) 3d wave function, Ballhausen’s self-consistent field (SCF) O2-wave function and point charge model, the energetic complete diagonalization method (CDP) (MOA), local symmetry structure, absorption spectrum, electron paramagnetic resonance spectrum (EPR) and magnetic susceptibility χ were compared. The calculated results were compared with the experimental data. The perturbation method, molecular orbital method Parameter fitting method, Clementi single Zeta-wave function and so on.