Semi-ab initio calculations of superposition model and crystal field parameters for Co2+ ions using the exchange charge model

摘要: Abstract This paper attempts for the first time to establish a reliable linkage between two well-known and independent models of crystal field (CF), namely exchange charge (ECM) superposition (SM). Our approach aims show that SM parameters can be reliably extracted from distance dependence CF invariants Co 2+ as derived ECM through some semi-ab initio calculations which involved single fitting parameter set newly constructed procedures. Complete sets numerical values B ¯ k t in its own host lattices Li 2 3 (SeO ) 4 , CoSO ·H O, CoSeO Co(OH) are obtained they found around 13,000–16,000 cm −1 4100–5700 cm 4.1–5.0 6.2–6.5 . The present results generally agree with but should much better than those incomplete by previous researchers using conventional approach. Plausible explanations noticeable discrepancies also discussed together effects different contributions on parameters.