【摘要】 用建立在双机制模型的高阶微扰公式计算了X-射线照射的钨酸盐BaWO4中四角对称(MoO4)3#四面体基团的g因子,在这个模型中,不仅考虑了常用的晶场机制,而且还包括了常被忽略的荷移机制对g因子的贡献.计算结果表明,要合理和准确地计算高价态dn离子在晶体中的g因子,荷移机制的贡献应予考虑.通过计算,还获得了BaWO4中(MoO4)3#杂质中心的局部结构数据.更多还原

【Abstract】 The high-order perturbation formulas based on the two-mechanism model are applied to calculate the g factors g//and g⊥ of the tetragonal(MoO4)3#center in BaWO4 crystal irradiated by Xray.The model contains the contributions to g factors from both the crystal-field(CF)mechanism and charge-transfer(CT)mechanism(note:CT mechanism is neglected in the extensively-used CF theory).The calculated results are reasonably consistent with the experimental values.The calculations show that for the exact calculations of g factors of high valence state dn ions in crystals,the contributions due to CT mechanism should also be considered.The local structure of(MoO4)3#center is also estimated from the calculation.更多还原