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用基于基团途径(或半经验的分子轨道法)的微扰公式计算了Co2+离子在Zn(BF4)2.6H2O晶体中的三角对称Zn2+位置的自旋哈密顿参量(g因子和超精细结构常数).通过计算,我们发现Co2+杂质中心的八面体是三角伸长的,且常数为负值.对上述结果的合理性进行了讨论.
The spin Hamiltonian (g factor and hyperfine structure constant) of Co2 + ions in Zn (BF4) 2.6H2O crystal with triangular symmetry Zn2 + is calculated by the perturbation formula based on radical route (or semiempirical molecular orbital method) ) By calculation, we find that the octahedron at the center of Co2 + impurity is triangularly elongated and has a negative constant. The validity of the above results is discussed.